(2S)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]propanoic acid

C16H22N2O4 — CID 124686905

IUPAC(2S)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]propanoic acid
SMILESCOc1cc(C(=O)N2CCN([C@@H](C)C(=O)O)CC2)ccc1C
InChIInChI=1S/C16H22N2O4/c1-11-4-5-13(10-14(11)22-3)15(19)18-8-6-17(7-9-18)12(2)16(20)21/h4-5,10,12H,6-9H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyXKCBGKDTSXVECL-LBPRGKRZSA-N
MW306.36 g/mol
LogP1.23
Rot. Bonds4

About (2S)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]propanoic acid

(2S)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]propanoic acid (PubChem CID 124686905) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2S)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]propanoic acid
PubChem CID124686905
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(2S)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]propanoic acid
SMILESCOc1cc(C(=O)N2CCN([C@@H](C)C(=O)O)CC2)ccc1C
InChIInChI=1S/C16H22N2O4/c1-11-4-5-13(10-14(11)22-3)15(19)18-8-6-17(7-9-18)12(2)16(20)21/h4-5,10,12H,6-9H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyXKCBGKDTSXVECL-LBPRGKRZSA-N
XLogP1.23
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]propanoic acid
CID 62317426
N-(2-fluorophenyl)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]propanamide
CID 60502336
2-[1-(3-methoxy-4-methylbenzoyl)azetidin-3-yl]propanoic acid
CID 116681043
[4-(3,5-difluorobenzoyl)piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 55808045
1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 119736818
(4-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone
CID 55183162
4-(3-methoxy-4-methylbenzoyl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]piperazine-1-carboxamide
CID 55922461
(3-methoxy-4-methylphenyl)-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]methanone
CID 47056683
cyclopentyl-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone
CID 38391613
(4-cyclohexylpiperazin-1-yl)-(3-methoxy-4-methylphenyl)methanone
CID 142234561
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone;hydrochloride
CID 119736799
2-[4-(3-methoxythiophene-2-carbonyl)piperazin-1-yl]propanoic acid
CID 81127305

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]propanoic acid (CID 124686905) is (2S)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]propanoic acid is COc1cc(C(=O)N2CCN([C@@H](C)C(=O)O)CC2)ccc1C.
What is the InChIKey of (2S)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]propanoic acid?
The InChIKey is XKCBGKDTSXVECL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-11-4-5-13(10-14(11)22-3)15(19)18-8-6-17(7-9-18)12(2)16(20)21/h4-5,10,12H,6-9H2,1-3H3,(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]propanoic acid?
(2S)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]propanoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 124686905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).