tert-butyl 2-(1H-indol-3-yl)pyrrolidine-2-carboxylate

C17H22N2O2 — CID 57241004

IUPACtert-butyl 2-(1H-indol-3-yl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2c[nH]c3ccccc23)CCCN1
InChIInChI=1S/C17H22N2O2/c1-16(2,3)21-15(20)17(9-6-10-19-17)13-11-18-14-8-5-4-7-12(13)14/h4-5,7-8,11,18-19H,6,9-10H2,1-3H3
InChIKeyFVBZEEHIDZEHIF-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.09
Rot. Bonds2

About tert-butyl 2-(1H-indol-3-yl)pyrrolidine-2-carboxylate

tert-butyl 2-(1H-indol-3-yl)pyrrolidine-2-carboxylate (PubChem CID 57241004) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is tert-butyl 2-(1H-indol-3-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1H-indol-3-yl)pyrrolidine-2-carboxylate
PubChem CID57241004
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Nametert-butyl 2-(1H-indol-3-yl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2c[nH]c3ccccc23)CCCN1
InChIInChI=1S/C17H22N2O2/c1-16(2,3)21-15(20)17(9-6-10-19-17)13-11-18-14-8-5-4-7-12(13)14/h4-5,7-8,11,18-19H,6,9-10H2,1-3H3
InChIKeyFVBZEEHIDZEHIF-UHFFFAOYSA-N
XLogP3.09
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(1H-indol-3-yl)pyrrolidine-2-carboxylic acid
CID 67713185
tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617478
tert-butyl (2S)-1-benzyl-2-(1H-indol-3-ylmethyl)-4-oxoazetidine-2-carboxylate
CID 101386402
tert-butyl N-(1H-indol-3-ylsulfonyl)carbamate
CID 86620846
tert-butyl N-[1-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]cycloheptyl]carbamate
CID 31862587
ethyl (3R)-3-(1H-indol-3-yl)-5-methyl-2-oxo-4H-1,4-benzoxazine-3-carboxylate
CID 134842021
2-ethyl-1-(1H-indol-3-yl)cyclohexane-1-carboxamide
CID 67283773
tert-butyl (2S)-1-(1H-indol-3-ylmethyl)piperidine-2-carboxylate
CID 110189012
tert-butyl N-[(1S)-1-(1H-indol-3-yl)ethyl]carbamate
CID 102157867
2-(2-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 70486714
cis-(1S,2S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 129368450
tert-butyl N-[[2-(2-chlorophenyl)pyrrolidin-2-yl]methyl]carbamate
CID 115059198

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1H-indol-3-yl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 2-(1H-indol-3-yl)pyrrolidine-2-carboxylate (CID 57241004) is tert-butyl 2-(1H-indol-3-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 2-(1H-indol-3-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 2-(1H-indol-3-yl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)C1(c2c[nH]c3ccccc23)CCCN1.
What is the InChIKey of tert-butyl 2-(1H-indol-3-yl)pyrrolidine-2-carboxylate?
The InChIKey is FVBZEEHIDZEHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-16(2,3)21-15(20)17(9-6-10-19-17)13-11-18-14-8-5-4-7-12(13)14/h4-5,7-8,11,18-19H,6,9-10H2,1-3H3.
What are the key properties of tert-butyl 2-(1H-indol-3-yl)pyrrolidine-2-carboxylate?
tert-butyl 2-(1H-indol-3-yl)pyrrolidine-2-carboxylate has a molecular weight of 286.38 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1H-indol-3-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 57241004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).