cis-methyl (1R,3S)-3-[4-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]butanoylamino]cyclopentane-1-carboxylate

C20H29N3O3 — CID 134232229

IUPACcis-methyl (1R,3S)-3-[4-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]butanoylamino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](NC(=O)CCCN2CCC[C@H]2c2cccnc2)C1
InChIInChI=1S/C20H29N3O3/c1-26-20(25)15-8-9-17(13-15)22-19(24)7-4-12-23-11-3-6-18(23)16-5-2-10-21-14-16/h2,5,10,14-15,17-18H,3-4,6-9,11-13H2,1H3,(H,22,24)/t15-,17+,18+/m1/s1
InChIKeyCLJCFKUIWVNAIH-NJAFHUGGSA-N
MW359.47 g/mol
LogP2.46
Rot. Bonds7

About cis-methyl (1R,3S)-3-[4-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]butanoylamino]cyclopentane-1-carboxylate

cis-methyl (1R,3S)-3-[4-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]butanoylamino]cyclopentane-1-carboxylate (PubChem CID 134232229) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is cis-methyl (1R,3S)-3-[4-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]butanoylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,3S)-3-[4-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]butanoylamino]cyclopentane-1-carboxylate
PubChem CID134232229
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Namecis-methyl (1R,3S)-3-[4-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]butanoylamino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](NC(=O)CCCN2CCC[C@H]2c2cccnc2)C1
InChIInChI=1S/C20H29N3O3/c1-26-20(25)15-8-9-17(13-15)22-19(24)7-4-12-23-11-3-6-18(23)16-5-2-10-21-14-16/h2,5,10,14-15,17-18H,3-4,6-9,11-13H2,1H3,(H,22,24)/t15-,17+,18+/m1/s1
InChIKeyCLJCFKUIWVNAIH-NJAFHUGGSA-N
XLogP2.46
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cycloheptyl-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propanamide
CID 95121735
3-(1-pentylpiperidin-2-yl)pyridine;hydrochloride
CID 171315964
hexanedioic acid;bis(3-(1-methylpyrrolidin-2-yl)pyridine)
CID 137374704
N-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethanamine
CID 176918761
3-[(2R)-1-[2-[2-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]ethoxy]ethyl]pyrrolidin-2-yl]pyridine
CID 59533117
1-methyl-4-[3-(2-pyridin-3-ylpyrrolidin-1-yl)propyl]piperazine
CID 15171669
4-methoxy-4-oxobutanoic acid;3-(1-methylpyrrolidin-2-yl)pyridine
CID 174471430
2,2-dimethyl-6-(2-pyridin-3-ylpyrrolidin-1-yl)hexan-1-amine
CID 106707925
1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one
CID 3046833
3-[1-(2-phenylethyl)pyrrolidin-2-yl]pyridine
CID 91294184
1-(2-pyridin-3-ylpyrrolidin-1-yl)propan-2-ol
CID 67495346
N-cyclohexyl-3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propanamide
CID 51313431

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,3S)-3-[4-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]butanoylamino]cyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1R,3S)-3-[4-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]butanoylamino]cyclopentane-1-carboxylate (CID 134232229) is cis-methyl (1R,3S)-3-[4-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]butanoylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,3S)-3-[4-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]butanoylamino]cyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,3S)-3-[4-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]butanoylamino]cyclopentane-1-carboxylate is COC(=O)[C@@H]1CC[C@H](NC(=O)CCCN2CCC[C@H]2c2cccnc2)C1.
What is the InChIKey of cis-methyl (1R,3S)-3-[4-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]butanoylamino]cyclopentane-1-carboxylate?
The InChIKey is CLJCFKUIWVNAIH-NJAFHUGGSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-26-20(25)15-8-9-17(13-15)22-19(24)7-4-12-23-11-3-6-18(23)16-5-2-10-21-14-16/h2,5,10,14-15,17-18H,3-4,6-9,11-13H2,1H3,(H,22,24)/t15-,17+,18+/m1/s1.
What are the key properties of cis-methyl (1R,3S)-3-[4-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]butanoylamino]cyclopentane-1-carboxylate?
cis-methyl (1R,3S)-3-[4-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]butanoylamino]cyclopentane-1-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,3S)-3-[4-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]butanoylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 134232229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).