(2R)-2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-(3,4-dimethoxyphenyl)acetic acid

C20H28N2O5 — CID 97194298

IUPAC(2R)-2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-(3,4-dimethoxyphenyl)acetic acid
SMILESCOc1ccc([C@H](C(=O)O)N2CCN(C3CCCCC3)C(=O)C2)cc1OC
InChIInChI=1S/C20H28N2O5/c1-26-16-9-8-14(12-17(16)27-2)19(20(24)25)21-10-11-22(18(23)13-21)15-6-4-3-5-7-15/h8-9,12,15,19H,3-7,10-11,13H2,1-2H3,(H,24,25)/t19-/m1/s1
InChIKeyDQAWSHYLRAKCRZ-LJQANCHMSA-N
MW376.45 g/mol
LogP2.31
Rot. Bonds6

About (2R)-2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-(3,4-dimethoxyphenyl)acetic acid

(2R)-2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-(3,4-dimethoxyphenyl)acetic acid (PubChem CID 97194298) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is (2R)-2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-(3,4-dimethoxyphenyl)acetic acid.

Molecular Properties

Compound Name(2R)-2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-(3,4-dimethoxyphenyl)acetic acid
PubChem CID97194298
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name(2R)-2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-(3,4-dimethoxyphenyl)acetic acid
SMILESCOc1ccc([C@H](C(=O)O)N2CCN(C3CCCCC3)C(=O)C2)cc1OC
InChIInChI=1S/C20H28N2O5/c1-26-16-9-8-14(12-17(16)27-2)19(20(24)25)21-10-11-22(18(23)13-21)15-6-4-3-5-7-15/h8-9,12,15,19H,3-7,10-11,13H2,1-2H3,(H,24,25)/t19-/m1/s1
InChIKeyDQAWSHYLRAKCRZ-LJQANCHMSA-N
XLogP2.31
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(4-cyclopentylpiperazin-1-yl)-2-(4-methoxy-3-methylphenyl)acetic acid
CID 97203112
(2S)-2-(3-fluoro-4-methoxyphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid
CID 97198289
(2R)-2-(3,4-dimethoxyphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid
CID 97189870
(2S)-2-(4-methoxy-3-methylphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid
CID 97208051
1-cyclohexyl-4-(3-methoxypyridine-2-carbonyl)piperazin-2-one
CID 56918809
1-cyclohexyl-4-[(2-hydroxy-6-methoxyphenyl)methyl]piperazin-2-one
CID 50952577
2-(3-cyclobutyloxy-4-methoxyphenyl)propanoic acid
CID 117378818
2-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetic acid;formic acid
CID 154913651
2-(3,4-dimethoxyphenyl)-2-fluoroacetic acid
CID 53441736
1-[(1-cyclohexyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine
CID 3201719
2-(4-methoxy-3-methylphenyl)-2-piperazin-1-ylacetic acid
CID 55039331
2-(3,4-dimethoxyphenyl)-2-piperazin-1-yl-1-piperidin-1-ylethanone
CID 112539474

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-(3,4-dimethoxyphenyl)acetic acid?
The IUPAC name of (2R)-2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-(3,4-dimethoxyphenyl)acetic acid (CID 97194298) is (2R)-2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-(3,4-dimethoxyphenyl)acetic acid.
What is the SMILES notation for (2R)-2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-(3,4-dimethoxyphenyl)acetic acid?
The canonical SMILES for (2R)-2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-(3,4-dimethoxyphenyl)acetic acid is COc1ccc([C@H](C(=O)O)N2CCN(C3CCCCC3)C(=O)C2)cc1OC.
What is the InChIKey of (2R)-2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-(3,4-dimethoxyphenyl)acetic acid?
The InChIKey is DQAWSHYLRAKCRZ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-26-16-9-8-14(12-17(16)27-2)19(20(24)25)21-10-11-22(18(23)13-21)15-6-4-3-5-7-15/h8-9,12,15,19H,3-7,10-11,13H2,1-2H3,(H,24,25)/t19-/m1/s1.
What are the key properties of (2R)-2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-(3,4-dimethoxyphenyl)acetic acid?
(2R)-2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-(3,4-dimethoxyphenyl)acetic acid has a molecular weight of 376.45 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-(3,4-dimethoxyphenyl)acetic acid is sourced from PubChem (CID 97194298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).