benzyl (2S)-2-(1H-indole-6-carbonyl)pyrrolidine-1-carboxylate

C21H20N2O3 — CID 21304756

IUPACbenzyl (2S)-2-(1H-indole-6-carbonyl)pyrrolidine-1-carboxylate
SMILESO=C(c1ccc2cc[nH]c2c1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H20N2O3/c24-20(17-9-8-16-10-11-22-18(16)13-17)19-7-4-12-23(19)21(25)26-14-15-5-2-1-3-6-15/h1-3,5-6,8-11,13,19,22H,4,7,12,14H2/t19-/m0/s1
InChIKeyLZQJLLODUZNSIT-IBGZPJMESA-N
MW348.40 g/mol
LogP4.15
Rot. Bonds4

About benzyl (2S)-2-(1H-indole-6-carbonyl)pyrrolidine-1-carboxylate

benzyl (2S)-2-(1H-indole-6-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 21304756) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is benzyl (2S)-2-(1H-indole-6-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(1H-indole-6-carbonyl)pyrrolidine-1-carboxylate
PubChem CID21304756
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Namebenzyl (2S)-2-(1H-indole-6-carbonyl)pyrrolidine-1-carboxylate
SMILESO=C(c1ccc2cc[nH]c2c1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H20N2O3/c24-20(17-9-8-16-10-11-22-18(16)13-17)19-7-4-12-23(19)21(25)26-14-15-5-2-1-3-6-15/h1-3,5-6,8-11,13,19,22H,4,7,12,14H2/t19-/m0/s1
InChIKeyLZQJLLODUZNSIT-IBGZPJMESA-N
XLogP4.15
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
benzyl (2R)-2-(1H-indole-3-carbonyl)pyrrolidine-1-carboxylate
CID 54543425
benzyl 2-[[3-amino-5-(1H-indol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 69026310
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
benzyl (2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carboxylate
CID 102413104
benzyl 2-[[5-(1H-indol-5-yl)-1,3-oxazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 68526332
1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]azetidine-2-carboxylic acid
CID 14499798
1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 139386187
benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate
CID 90822117
[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride
CID 135905283
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(1H-indole-6-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(1H-indole-6-carbonyl)pyrrolidine-1-carboxylate (CID 21304756) is benzyl (2S)-2-(1H-indole-6-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(1H-indole-6-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(1H-indole-6-carbonyl)pyrrolidine-1-carboxylate is O=C(c1ccc2cc[nH]c2c1)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(1H-indole-6-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is LZQJLLODUZNSIT-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20N2O3/c24-20(17-9-8-16-10-11-22-18(16)13-17)19-7-4-12-23(19)21(25)26-14-15-5-2-1-3-6-15/h1-3,5-6,8-11,13,19,22H,4,7,12,14H2/t19-/m0/s1.
What are the key properties of benzyl (2S)-2-(1H-indole-6-carbonyl)pyrrolidine-1-carboxylate?
benzyl (2S)-2-(1H-indole-6-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(1H-indole-6-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 21304756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).