tert-butyl 3-(2-oxo-2-prop-1-en-2-yloxyethyl)piperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine

C52H73FN8O7 — CID 158012731

IUPACtert-butyl 3-(2-oxo-2-prop-1-en-2-yloxyethyl)piperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine
SMILESC=C(C)OC(=O)CC1CCCN(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1CCCC(CC(=O)N2CCC3=C(C2)C(c2ccncc2)=NC3)C1.[2H]CF.c1cc(C2=NCC3=C2CNCC3)ccn1
InChIInChI=1S/C24H32N4O3.C15H25NO4.C12H13N3.CH3F/c1-24(2,3)31-23(30)28-11-4-5-17(15-28)13-21(29)27-12-8-19-14-26-22(20(19)16-27)18-6-9-25-10-7-18;1-11(2)19-13(17)9-12-7-6-8-16(10-12)14(18)20-15(3,4)5;1-4-13-5-2-9(1)12-11-8-14-6-3-10(11)7-15-12;1-2/h6-7,9-10,17H,4-5,8,11-16H2,1-3H3;12H,1,6-10H2,2-5H3;1-2,4-5,14H,3,6-8H2;1H3/i;;;1D
InChIKeyFFCBCXDEKVNTIY-PBJKEDEQSA-N
MW942.21 g/mol
LogP8.31
Rot. Bonds7

About tert-butyl 3-(2-oxo-2-prop-1-en-2-yloxyethyl)piperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine

tert-butyl 3-(2-oxo-2-prop-1-en-2-yloxyethyl)piperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine (PubChem CID 158012731) has the molecular formula C52H73FN8O7 and a molecular weight of 942.21 g/mol. Its IUPAC name is tert-butyl 3-(2-oxo-2-prop-1-en-2-yloxyethyl)piperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Nametert-butyl 3-(2-oxo-2-prop-1-en-2-yloxyethyl)piperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine
PubChem CID158012731
Molecular FormulaC52H73FN8O7
Molecular Weight942.21 g/mol
Exact Mass941.56
IUPAC Nametert-butyl 3-(2-oxo-2-prop-1-en-2-yloxyethyl)piperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine
SMILESC=C(C)OC(=O)CC1CCCN(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1CCCC(CC(=O)N2CCC3=C(C2)C(c2ccncc2)=NC3)C1.[2H]CF.c1cc(C2=NCC3=C2CNCC3)ccn1
InChIInChI=1S/C24H32N4O3.C15H25NO4.C12H13N3.CH3F/c1-24(2,3)31-23(30)28-11-4-5-17(15-28)13-21(29)27-12-8-19-14-26-22(20(19)16-27)18-6-9-25-10-7-18;1-11(2)19-13(17)9-12-7-6-8-16(10-12)14(18)20-15(3,4)5;1-4-13-5-2-9(1)12-11-8-14-6-3-10(11)7-15-12;1-2/h6-7,9-10,17H,4-5,8,11-16H2,1-3H3;12H,1,6-10H2,2-5H3;1-2,4-5,14H,3,6-8H2;1H3/i;;;1D
InChIKeyFFCBCXDEKVNTIY-PBJKEDEQSA-N
XLogP8.31
TPSA168.22 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.21
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze tert-butyl 3-(2-oxo-2-prop-1-en-2-yloxyethyl)piperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;2-piperidin-3-yl-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone
CID 161200200
tert-butyl 3-(pyridin-4-ylsulfanylmethyl)piperidine-1-carboxylate
CID 71302837
tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172498
tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468
tert-butyl (3R)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172579
tert-butyl (3S)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172578
tert-butyl 3-(pyridin-4-ylmethylsulfanylmethyl)piperidine-1-carboxylate
CID 71302834
tert-butyl (3S)-3-[[(R)-pyridin-4-ylmethylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172646
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 4115028
tert-butyl 3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carboxylate
CID 12017167
tert-butyl (3S)-3-(2-amino-2-oxoethyl)piperidine-1-carboxylate
CID 156540665

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-oxo-2-prop-1-en-2-yloxyethyl)piperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine?
The IUPAC name of tert-butyl 3-(2-oxo-2-prop-1-en-2-yloxyethyl)piperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine (CID 158012731) is tert-butyl 3-(2-oxo-2-prop-1-en-2-yloxyethyl)piperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine.
What is the SMILES notation for tert-butyl 3-(2-oxo-2-prop-1-en-2-yloxyethyl)piperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine?
The canonical SMILES for tert-butyl 3-(2-oxo-2-prop-1-en-2-yloxyethyl)piperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine is C=C(C)OC(=O)CC1CCCN(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1CCCC(CC(=O)N2CCC3=C(C2)C(c2ccncc2)=NC3)C1.[2H]CF.c1cc(C2=NCC3=C2CNCC3)ccn1.
What is the InChIKey of tert-butyl 3-(2-oxo-2-prop-1-en-2-yloxyethyl)piperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine?
The InChIKey is FFCBCXDEKVNTIY-PBJKEDEQSA-N. The full InChI is InChI=1S/C24H32N4O3.C15H25NO4.C12H13N3.CH3F/c1-24(2,3)31-23(30)28-11-4-5-17(15-28)13-21(29)27-12-8-19-14-26-22(20(19)16-27)18-6-9-25-10-7-18;1-11(2)19-13(17)9-12-7-6-8-16(10-12)14(18)20-15(3,4)5;1-4-13-5-2-9(1)12-11-8-14-6-3-10(11)7-15-12;1-2/h6-7,9-10,17H,4-5,8,11-16H2,1-3H3;12H,1,6-10H2,2-5H3;1-2,4-5,14H,3,6-8H2;1H3/i;;;1D.
What are the key properties of tert-butyl 3-(2-oxo-2-prop-1-en-2-yloxyethyl)piperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine?
tert-butyl 3-(2-oxo-2-prop-1-en-2-yloxyethyl)piperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine has a molecular weight of 942.21 g/mol, XLogP of 8.31, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-oxo-2-prop-1-en-2-yloxyethyl)piperidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;3-pyridin-4-yl-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine is sourced from PubChem (CID 158012731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).