(2R)-2-(benzylsulfonylmethyl)-4-[1-(cyclopropanecarbonyl)piperidin-4-yl]butanoic acid

C21H29NO5S — CID 58543267

IUPAC(2R)-2-(benzylsulfonylmethyl)-4-[1-(cyclopropanecarbonyl)piperidin-4-yl]butanoic acid
SMILESO=C(O)[C@@H](CCC1CCN(C(=O)C2CC2)CC1)CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H29NO5S/c23-20(18-8-9-18)22-12-10-16(11-13-22)6-7-19(21(24)25)15-28(26,27)14-17-4-2-1-3-5-17/h1-5,16,18-19H,6-15H2,(H,24,25)/t19-/m0/s1
InChIKeyJEQVCZPIHDBBOV-IBGZPJMESA-N
MW407.53 g/mol
LogP2.73
Rot. Bonds9

About (2R)-2-(benzylsulfonylmethyl)-4-[1-(cyclopropanecarbonyl)piperidin-4-yl]butanoic acid

(2R)-2-(benzylsulfonylmethyl)-4-[1-(cyclopropanecarbonyl)piperidin-4-yl]butanoic acid (PubChem CID 58543267) has the molecular formula C21H29NO5S and a molecular weight of 407.53 g/mol. Its IUPAC name is (2R)-2-(benzylsulfonylmethyl)-4-[1-(cyclopropanecarbonyl)piperidin-4-yl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-(benzylsulfonylmethyl)-4-[1-(cyclopropanecarbonyl)piperidin-4-yl]butanoic acid
PubChem CID58543267
Molecular FormulaC21H29NO5S
Molecular Weight407.53 g/mol
Exact Mass407.18
IUPAC Name(2R)-2-(benzylsulfonylmethyl)-4-[1-(cyclopropanecarbonyl)piperidin-4-yl]butanoic acid
SMILESO=C(O)[C@@H](CCC1CCN(C(=O)C2CC2)CC1)CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H29NO5S/c23-20(18-8-9-18)22-12-10-16(11-13-22)6-7-19(21(24)25)15-28(26,27)14-17-4-2-1-3-5-17/h1-5,16,18-19H,6-15H2,(H,24,25)/t19-/m0/s1
InChIKeyJEQVCZPIHDBBOV-IBGZPJMESA-N
XLogP2.73
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropyl-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 86914488
benzyl 4-(2-benzylsulfonylethyl)piperidine-1-carboxylate
CID 171485073
(3-benzylpyrrolidin-1-yl)-cyclobutylmethanone
CID 110874334
[4-(benzenesulfonylmethyl)piperidin-1-yl]-cyclopentylmethanone
CID 110661946
[4-(1-aminoethyl)piperidin-1-yl]-(1-benzylsulfonylpiperidin-3-yl)methanone
CID 119518359
2-methylsulfonyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one
CID 47039161
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 875936
(2R)-2-(benzylsulfonylmethyl)-4-(1-butanoylpiperidin-4-yl)-N-[(3S)-6-(4-carbamimidoylphenyl)-1-cyclohexyl-4-oxohexan-3-yl]butanamide
CID 58543247
(4-hydroxycyclohexyl)-[4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone
CID 42287691
(4-benzylpiperidin-1-yl)-[1-(2,6-dichlorophenyl)sulfonylpiperidin-4-yl]methanone
CID 26590906
(2S,3S)-2-(benzylsulfonylmethyl)-3-phenylbutanoic acid
CID 10336874
1-[(3S,6R)-3-amino-6-[4-(3-phenylpropyl)piperidine-1-carbonyl]azepan-1-yl]ethanone;hydrochloride
CID 166600050

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzylsulfonylmethyl)-4-[1-(cyclopropanecarbonyl)piperidin-4-yl]butanoic acid?
The IUPAC name of (2R)-2-(benzylsulfonylmethyl)-4-[1-(cyclopropanecarbonyl)piperidin-4-yl]butanoic acid (CID 58543267) is (2R)-2-(benzylsulfonylmethyl)-4-[1-(cyclopropanecarbonyl)piperidin-4-yl]butanoic acid.
What is the SMILES notation for (2R)-2-(benzylsulfonylmethyl)-4-[1-(cyclopropanecarbonyl)piperidin-4-yl]butanoic acid?
The canonical SMILES for (2R)-2-(benzylsulfonylmethyl)-4-[1-(cyclopropanecarbonyl)piperidin-4-yl]butanoic acid is O=C(O)[C@@H](CCC1CCN(C(=O)C2CC2)CC1)CS(=O)(=O)Cc1ccccc1.
What is the InChIKey of (2R)-2-(benzylsulfonylmethyl)-4-[1-(cyclopropanecarbonyl)piperidin-4-yl]butanoic acid?
The InChIKey is JEQVCZPIHDBBOV-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29NO5S/c23-20(18-8-9-18)22-12-10-16(11-13-22)6-7-19(21(24)25)15-28(26,27)14-17-4-2-1-3-5-17/h1-5,16,18-19H,6-15H2,(H,24,25)/t19-/m0/s1.
What are the key properties of (2R)-2-(benzylsulfonylmethyl)-4-[1-(cyclopropanecarbonyl)piperidin-4-yl]butanoic acid?
(2R)-2-(benzylsulfonylmethyl)-4-[1-(cyclopropanecarbonyl)piperidin-4-yl]butanoic acid has a molecular weight of 407.53 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzylsulfonylmethyl)-4-[1-(cyclopropanecarbonyl)piperidin-4-yl]butanoic acid is sourced from PubChem (CID 58543267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).