tert-butyl 2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;cyclopentyl-(2-propan-2-ylpyrrolidin-1-yl)methanone;9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol;3-(1-fluoro-1-phenoxyethyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole;4-phenylmethoxy-2-propan-2-ylpyrrolidine;2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene — IUPAC name, SMILES, InChIKey & properties

Name: tert-butyl 2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;cyclopentyl-(2-propan-2-ylpyrrolidin-1-yl)methanone;9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol;3-(1-fluoro-1-phenoxyethyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole;4-phenylmethoxy-2-propan-2-ylpyrrolidine;2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About tert-butyl 2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;cyclopentyl-(2-propan-2-ylpyrrolidin-1-yl)methanone;9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol;3-(1-fluoro-1-phenoxyethyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole;4-phenylmethoxy-2-propan-2-ylpyrrolidine;2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

tert-butyl 2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;cyclopentyl-(2-propan-2-ylpyrrolidin-1-yl)methanone;9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol;3-(1-fluoro-1-phenoxyethyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole;4-phenylmethoxy-2-propan-2-ylpyrrolidine;2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 158923282) has the molecular formula C88H126F3N9O6 and a molecular weight of 1463.03 g/mol. Its IUPAC name is tert-butyl 2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;cyclopentyl-(2-propan-2-ylpyrrolidin-1-yl)methanone;9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol;3-(1-fluoro-1-phenoxyethyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole;4-phenylmethoxy-2-propan-2-ylpyrrolidine;2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name	tert-butyl 2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;cyclopentyl-(2-propan-2-ylpyrrolidin-1-yl)methanone;9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol;3-(1-fluoro-1-phenoxyethyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole;4-phenylmethoxy-2-propan-2-ylpyrrolidine;2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID	158923282
Molecular Formula	C88H126F3N9O6
Molecular Weight	1463.03 g/mol
Exact Mass	1461.98
IUPAC Name	tert-butyl 2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;cyclopentyl-(2-propan-2-ylpyrrolidin-1-yl)methanone;9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol;3-(1-fluoro-1-phenoxyethyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole;4-phenylmethoxy-2-propan-2-ylpyrrolidine;2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILES	CC(C)C1CC(OCc2ccccc2)CN1.CC(C)C1CCC(c2ccccc2)N1C(=O)OC(C)(C)C.CC(C)C1CCCN1C(=O)C1CCCC1.CC(C)c1nc2cccc3c2n1CCC3.CC(C)n1nc(C(C)(F)F)c2c1C(O)C1CC21.CC(C)n1nc(C(C)(F)Oc2ccccc2)c2c1CCCC2
InChI	InChI=1S/C18H23FN2O.C18H27NO2.C14H21NO.C13H16N2.C13H23NO.C12H16F2N2O/c1-13(2)21-16-12-8-7-11-15(16)17(20-21)18(3,19)22-14-9-5-4-6-10-14;1-13(2)15-11-12-16(14-9-7-6-8-10-14)19(15)17(20)21-18(3,4)5;1-11(2)14-8-13(9-15-14)16-10-12-6-4-3-5-7-12;1-9(2)13-14-11-7-3-5-10-6-4-8-15(13)12(10)11;1-10(2)12-8-5-9-14(12)13(15)11-6-3-4-7-11;1-5(2)16-9-8(6-4-7(6)10(9)17)11(15-16)12(3,13)14/h4-6,9-10,13H,7-8,11-12H2,1-3H3;6-10,13,15-16H,11-12H2,1-5H3;3-7,11,13-15H,8-10H2,1-2H3;3,5,7,9H,4,6,8H2,1-2H3;10-12H,3-9H2,1-2H3;5-7,10,17H,4H2,1-3H3
InChIKey	JICMQAMWBPIGET-UHFFFAOYSA-N
XLogP	20.59
TPSA	154.03 Å²
H-Bond Donors	2
H-Bond Acceptors	13
Rotatable Bonds	15
Heavy Atoms	106
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1463.03
LogP ≤ 5	20.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Analyze tert-butyl 2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;cyclopentyl-(2-propan-2-ylpyrrolidin-1-yl)methanone;9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol;3-(1-fluoro-1-phenoxyethyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole;4-phenylmethoxy-2-propan-2-ylpyrrolidine;2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;cyclopentyl-(2-propan-2-ylpyrrolidin-1-yl)methanone;9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol;3-(1-fluoro-1-phenoxyethyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole;4-phenylmethoxy-2-propan-2-ylpyrrolidine;2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?

The IUPAC name of tert-butyl 2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;cyclopentyl-(2-propan-2-ylpyrrolidin-1-yl)methanone;9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol;3-(1-fluoro-1-phenoxyethyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole;4-phenylmethoxy-2-propan-2-ylpyrrolidine;2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 158923282) is tert-butyl 2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;cyclopentyl-(2-propan-2-ylpyrrolidin-1-yl)methanone;9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol;3-(1-fluoro-1-phenoxyethyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole;4-phenylmethoxy-2-propan-2-ylpyrrolidine;2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

What is the SMILES notation for tert-butyl 2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;cyclopentyl-(2-propan-2-ylpyrrolidin-1-yl)methanone;9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol;3-(1-fluoro-1-phenoxyethyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole;4-phenylmethoxy-2-propan-2-ylpyrrolidine;2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?

The canonical SMILES for tert-butyl 2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;cyclopentyl-(2-propan-2-ylpyrrolidin-1-yl)methanone;9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol;3-(1-fluoro-1-phenoxyethyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole;4-phenylmethoxy-2-propan-2-ylpyrrolidine;2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is CC(C)C1CC(OCc2ccccc2)CN1.CC(C)C1CCC(c2ccccc2)N1C(=O)OC(C)(C)C.CC(C)C1CCCN1C(=O)C1CCCC1.CC(C)c1nc2cccc3c2n1CCC3.CC(C)n1nc(C(C)(F)F)c2c1C(O)C1CC21.CC(C)n1nc(C(C)(F)Oc2ccccc2)c2c1CCCC2.

What is the InChIKey of tert-butyl 2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;cyclopentyl-(2-propan-2-ylpyrrolidin-1-yl)methanone;9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol;3-(1-fluoro-1-phenoxyethyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole;4-phenylmethoxy-2-propan-2-ylpyrrolidine;2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?

The InChIKey is JICMQAMWBPIGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O.C18H27NO2.C14H21NO.C13H16N2.C13H23NO.C12H16F2N2O/c1-13(2)21-16-12-8-7-11-15(16)17(20-21)18(3,19)22-14-9-5-4-6-10-14;1-13(2)15-11-12-16(14-9-7-6-8-10-14)19(15)17(20)21-18(3,4)5;1-11(2)14-8-13(9-15-14)16-10-12-6-4-3-5-7-12;1-9(2)13-14-11-7-3-5-10-6-4-8-15(13)12(10)11;1-10(2)12-8-5-9-14(12)13(15)11-6-3-4-7-11;1-5(2)16-9-8(6-4-7(6)10(9)17)11(15-16)12(3,13)14/h4-6,9-10,13H,7-8,11-12H2,1-3H3;6-10,13,15-16H,11-12H2,1-5H3;3-7,11,13-15H,8-10H2,1-2H3;3,5,7,9H,4,6,8H2,1-2H3;10-12H,3-9H2,1-2H3;5-7,10,17H,4H2,1-3H3.

What are the key properties of tert-butyl 2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;cyclopentyl-(2-propan-2-ylpyrrolidin-1-yl)methanone;9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol;3-(1-fluoro-1-phenoxyethyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole;4-phenylmethoxy-2-propan-2-ylpyrrolidine;2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?

Where does this data come from?

All data for tert-butyl 2-phenyl-5-propan-2-ylpyrrolidine-1-carboxylate;cyclopentyl-(2-propan-2-ylpyrrolidin-1-yl)methanone;9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol;3-(1-fluoro-1-phenoxyethyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole;4-phenylmethoxy-2-propan-2-ylpyrrolidine;2-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 158923282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).