(3S)-2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclobutylbutanoic acid

C30H44N4O2 — CID 142020981

IUPAC(3S)-2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclobutylbutanoic acid
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN(CC2CCN(C(C(=O)O)[C@@H](C)C3CCC3)C2)CC1
InChIInChI=1S/C30H44N4O2/c1-3-34-28(19-27(31-34)18-23-8-5-4-6-9-23)26-13-15-32(16-14-26)20-24-12-17-33(21-24)29(30(35)36)22(2)25-10-7-11-25/h4-6,8-9,19,22,24-26,29H,3,7,10-18,20-21H2,1-2H3,(H,35,36)/t22-,24?,29?/m0/s1
InChIKeySRGMCRJDBYMIFL-XZTOKFBYSA-N
MW492.71 g/mol
LogP4.88
Rot. Bonds10

About (3S)-2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclobutylbutanoic acid

(3S)-2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclobutylbutanoic acid (PubChem CID 142020981) has the molecular formula C30H44N4O2 and a molecular weight of 492.71 g/mol. Its IUPAC name is (3S)-2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclobutylbutanoic acid.

Molecular Properties

Compound Name(3S)-2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclobutylbutanoic acid
PubChem CID142020981
Molecular FormulaC30H44N4O2
Molecular Weight492.71 g/mol
Exact Mass492.35
IUPAC Name(3S)-2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclobutylbutanoic acid
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN(CC2CCN(C(C(=O)O)[C@@H](C)C3CCC3)C2)CC1
InChIInChI=1S/C30H44N4O2/c1-3-34-28(19-27(31-34)18-23-8-5-4-6-9-23)26-13-15-32(16-14-26)20-24-12-17-33(21-24)29(30(35)36)22(2)25-10-7-11-25/h4-6,8-9,19,22,24-26,29H,3,7,10-18,20-21H2,1-2H3,(H,35,36)/t22-,24?,29?/m0/s1
InChIKeySRGMCRJDBYMIFL-XZTOKFBYSA-N
XLogP4.88
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.71
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-3-cyclopropylpropanoic acid
CID 142033806
(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid
CID 516363
4-(3-benzyl-1-ethylpyrazol-5-yl)-1-ethylpiperidine
CID 142020526
2-[3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid
CID 142020698
3-cyclobutyl-2-[[3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]cyclopentyl]amino]propanoic acid
CID 142033398
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(pyridin-3-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]acetic acid
CID 59959047
2-[3-[[4-[3-benzyl-1-(2-ethoxy-2-oxoethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 20664349
1-(cyclopentylmethyl)-4-[1-ethyl-3-[(4-methoxyphenyl)methyl]pyrazol-5-yl]piperidine
CID 142033319
(2R)-2-[(3S,4S)-3-[[4-[3-[[4-(benzenesulfonyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 516304
N-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene
CID 142032939
2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid
CID 59076705
2-[1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]cyclobutyl]acetic acid
CID 70126698

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclobutylbutanoic acid?
The IUPAC name of (3S)-2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclobutylbutanoic acid (CID 142020981) is (3S)-2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclobutylbutanoic acid.
What is the SMILES notation for (3S)-2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclobutylbutanoic acid?
The canonical SMILES for (3S)-2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclobutylbutanoic acid is CCn1nc(Cc2ccccc2)cc1C1CCN(CC2CCN(C(C(=O)O)[C@@H](C)C3CCC3)C2)CC1.
What is the InChIKey of (3S)-2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclobutylbutanoic acid?
The InChIKey is SRGMCRJDBYMIFL-XZTOKFBYSA-N. The full InChI is InChI=1S/C30H44N4O2/c1-3-34-28(19-27(31-34)18-23-8-5-4-6-9-23)26-13-15-32(16-14-26)20-24-12-17-33(21-24)29(30(35)36)22(2)25-10-7-11-25/h4-6,8-9,19,22,24-26,29H,3,7,10-18,20-21H2,1-2H3,(H,35,36)/t22-,24?,29?/m0/s1.
What are the key properties of (3S)-2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclobutylbutanoic acid?
(3S)-2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclobutylbutanoic acid has a molecular weight of 492.71 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclobutylbutanoic acid is sourced from PubChem (CID 142020981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).