tert-butyl 2-(2,3-dihydroindol-1-ylmethyl)pyrrolidine-1-carboxylate

C18H26N2O2 — CID 137320652

IUPACtert-butyl 2-(2,3-dihydroindol-1-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN1CCc2ccccc21
InChIInChI=1S/C18H26N2O2/c1-18(2,3)22-17(21)20-11-6-8-15(20)13-19-12-10-14-7-4-5-9-16(14)19/h4-5,7,9,15H,6,8,10-13H2,1-3H3
InChIKeyGUUBSSWFCJLBLA-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.45
Rot. Bonds2

About tert-butyl 2-(2,3-dihydroindol-1-ylmethyl)pyrrolidine-1-carboxylate

tert-butyl 2-(2,3-dihydroindol-1-ylmethyl)pyrrolidine-1-carboxylate (PubChem CID 137320652) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is tert-butyl 2-(2,3-dihydroindol-1-ylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,3-dihydroindol-1-ylmethyl)pyrrolidine-1-carboxylate
PubChem CID137320652
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Nametert-butyl 2-(2,3-dihydroindol-1-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN1CCc2ccccc21
InChIInChI=1S/C18H26N2O2/c1-18(2,3)22-17(21)20-11-6-8-15(20)13-19-12-10-14-7-4-5-9-16(14)19/h4-5,7,9,15H,6,8,10-13H2,1-3H3
InChIKeyGUUBSSWFCJLBLA-UHFFFAOYSA-N
XLogP3.45
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 86326222
tert-butyl (2S)-2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 88910546
tert-butyl (2S)-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate
CID 122386269
tert-butyl (2R)-2-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate
CID 168701467
tert-butyl 2-[(benzylideneamino)methyl]piperidine-1-carboxylate
CID 146680133
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 69343898
tert-butyl (2S)-2-[[5-amino-4-cyano-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 118669573
tert-butyl 2-[[4-(bromomethyl)-2-oxopyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 168503175
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 50905252

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,3-dihydroindol-1-ylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2,3-dihydroindol-1-ylmethyl)pyrrolidine-1-carboxylate (CID 137320652) is tert-butyl 2-(2,3-dihydroindol-1-ylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,3-dihydroindol-1-ylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2,3-dihydroindol-1-ylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CN1CCc2ccccc21.
What is the InChIKey of tert-butyl 2-(2,3-dihydroindol-1-ylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is GUUBSSWFCJLBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-18(2,3)22-17(21)20-11-6-8-15(20)13-19-12-10-14-7-4-5-9-16(14)19/h4-5,7,9,15H,6,8,10-13H2,1-3H3.
What are the key properties of tert-butyl 2-(2,3-dihydroindol-1-ylmethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(2,3-dihydroindol-1-ylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 302.42 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,3-dihydroindol-1-ylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 137320652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).