2-[(3S)-4-(3-chloro-4-methylbenzoyl)morpholin-3-yl]acetic acid

C14H16ClNO4 — CID 124572821

IUPAC2-[(3S)-4-(3-chloro-4-methylbenzoyl)morpholin-3-yl]acetic acid
SMILESCc1ccc(C(=O)N2CCOC[C@@H]2CC(=O)O)cc1Cl
InChIInChI=1S/C14H16ClNO4/c1-9-2-3-10(6-12(9)15)14(19)16-4-5-20-8-11(16)7-13(17)18/h2-3,6,11H,4-5,7-8H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyNBPQRRHECYDIBC-NSHDSACASA-N
MW297.74 g/mol
LogP1.96
Rot. Bonds3

About 2-[(3S)-4-(3-chloro-4-methylbenzoyl)morpholin-3-yl]acetic acid

2-[(3S)-4-(3-chloro-4-methylbenzoyl)morpholin-3-yl]acetic acid (PubChem CID 124572821) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is 2-[(3S)-4-(3-chloro-4-methylbenzoyl)morpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-4-(3-chloro-4-methylbenzoyl)morpholin-3-yl]acetic acid
PubChem CID124572821
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name2-[(3S)-4-(3-chloro-4-methylbenzoyl)morpholin-3-yl]acetic acid
SMILESCc1ccc(C(=O)N2CCOC[C@@H]2CC(=O)O)cc1Cl
InChIInChI=1S/C14H16ClNO4/c1-9-2-3-10(6-12(9)15)14(19)16-4-5-20-8-11(16)7-13(17)18/h2-3,6,11H,4-5,7-8H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyNBPQRRHECYDIBC-NSHDSACASA-N
XLogP1.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R)-4-(3-fluoro-4-methoxybenzoyl)morpholin-3-yl]acetic acid
CID 129381420
2-[(3S)-4-(pyridine-4-carbonyl)morpholin-3-yl]acetic acid
CID 124572359
(3-chloro-4-hydroxyphenyl)-(3-ethylmorpholin-4-yl)methanone
CID 43613528
2-[4-(3,5-dibromobenzoyl)morpholin-3-yl]acetic acid
CID 107971589
2-[(3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholin-3-yl]acetic acid
CID 124572832
[3-(chloromethyl)morpholin-4-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 107673227
2-[(3R)-4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholin-3-yl]acetic acid
CID 95711799
2-[4-(2-fluoro-4-methylbenzoyl)morpholin-3-yl]acetic acid
CID 56892320
2-[4-(2-bromo-3-methylbenzoyl)morpholin-3-yl]acetic acid
CID 107981509
2-[4-(3-chloro-2-fluorobenzoyl)morpholin-3-yl]acetic acid
CID 81266026
2-[4-(7-chloro-1-methylindole-2-carbonyl)morpholin-3-yl]acetic acid
CID 56902551
2-[4-[4-[(3-methylthiophen-2-yl)methylamino]benzoyl]morpholin-3-yl]acetic acid
CID 50953738

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-(3-chloro-4-methylbenzoyl)morpholin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-4-(3-chloro-4-methylbenzoyl)morpholin-3-yl]acetic acid (CID 124572821) is 2-[(3S)-4-(3-chloro-4-methylbenzoyl)morpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-4-(3-chloro-4-methylbenzoyl)morpholin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-4-(3-chloro-4-methylbenzoyl)morpholin-3-yl]acetic acid is Cc1ccc(C(=O)N2CCOC[C@@H]2CC(=O)O)cc1Cl.
What is the InChIKey of 2-[(3S)-4-(3-chloro-4-methylbenzoyl)morpholin-3-yl]acetic acid?
The InChIKey is NBPQRRHECYDIBC-NSHDSACASA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-9-2-3-10(6-12(9)15)14(19)16-4-5-20-8-11(16)7-13(17)18/h2-3,6,11H,4-5,7-8H2,1H3,(H,17,18)/t11-/m0/s1.
What are the key properties of 2-[(3S)-4-(3-chloro-4-methylbenzoyl)morpholin-3-yl]acetic acid?
2-[(3S)-4-(3-chloro-4-methylbenzoyl)morpholin-3-yl]acetic acid has a molecular weight of 297.74 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-(3-chloro-4-methylbenzoyl)morpholin-3-yl]acetic acid is sourced from PubChem (CID 124572821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).