(2S)-2-(4-methoxy-3-methylphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid

C21H30N2O4 — CID 97208051

IUPAC(2S)-2-(4-methoxy-3-methylphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid
SMILESCOc1ccc([C@@H](C(=O)O)N2CCC(C(=O)N3CCCCC3)CC2)cc1C
InChIInChI=1S/C21H30N2O4/c1-15-14-17(6-7-18(15)27-2)19(21(25)26)22-12-8-16(9-13-22)20(24)23-10-4-3-5-11-23/h6-7,14,16,19H,3-5,8-13H2,1-2H3,(H,25,26)/t19-/m0/s1
InChIKeyHMPZBHKMRZOGEG-IBGZPJMESA-N
MW374.48 g/mol
LogP2.85
Rot. Bonds5

About (2S)-2-(4-methoxy-3-methylphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid

(2S)-2-(4-methoxy-3-methylphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid (PubChem CID 97208051) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is (2S)-2-(4-methoxy-3-methylphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(4-methoxy-3-methylphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid
PubChem CID97208051
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name(2S)-2-(4-methoxy-3-methylphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid
SMILESCOc1ccc([C@@H](C(=O)O)N2CCC(C(=O)N3CCCCC3)CC2)cc1C
InChIInChI=1S/C21H30N2O4/c1-15-14-17(6-7-18(15)27-2)19(21(25)26)22-12-8-16(9-13-22)20(24)23-10-4-3-5-11-23/h6-7,14,16,19H,3-5,8-13H2,1-2H3,(H,25,26)/t19-/m0/s1
InChIKeyHMPZBHKMRZOGEG-IBGZPJMESA-N
XLogP2.85
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3-fluoro-4-methoxyphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid
CID 97198289
(2S)-2-(4-cyclopentylpiperazin-1-yl)-2-(4-methoxy-3-methylphenyl)acetic acid
CID 97203112
2-(4-methoxy-3-methylphenyl)-2-piperazin-1-ylacetic acid
CID 55039331
2-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetic acid;formic acid
CID 154913651
cyclohexyl-[4-(4-methoxy-3-methylbenzoyl)piperazin-1-yl]methanone
CID 110801028
(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylacetic acid
CID 40787042
[4-(4-methoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 137338460
(2R)-2-(2,6-difluorophenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
CID 97190780
2-(azetidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid
CID 46996116
3-cyclopropyl-3-(4-methoxy-3-methylphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)propanamide
CID 110312177
2-(3,4-dimethoxyphenyl)-2-piperazin-1-yl-1-piperidin-1-ylethanone
CID 112539474
(2R)-2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-(3,4-dimethoxyphenyl)acetic acid
CID 97194298

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxy-3-methylphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid?
The IUPAC name of (2S)-2-(4-methoxy-3-methylphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid (CID 97208051) is (2S)-2-(4-methoxy-3-methylphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-(4-methoxy-3-methylphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-(4-methoxy-3-methylphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid is COc1ccc([C@@H](C(=O)O)N2CCC(C(=O)N3CCCCC3)CC2)cc1C.
What is the InChIKey of (2S)-2-(4-methoxy-3-methylphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid?
The InChIKey is HMPZBHKMRZOGEG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H30N2O4/c1-15-14-17(6-7-18(15)27-2)19(21(25)26)22-12-8-16(9-13-22)20(24)23-10-4-3-5-11-23/h6-7,14,16,19H,3-5,8-13H2,1-2H3,(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-2-(4-methoxy-3-methylphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid?
(2S)-2-(4-methoxy-3-methylphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid has a molecular weight of 374.48 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxy-3-methylphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid is sourced from PubChem (CID 97208051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).