4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]benzoic acid

C16H21NO4 — CID 124681978

IUPAC4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]benzoic acid
SMILESCC(C)C[C@H]1COCCN1C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-11(2)9-14-10-21-8-7-17(14)15(18)12-3-5-13(6-4-12)16(19)20/h3-6,11,14H,7-10H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyRHZHREDRSPASOY-AWEZNQCLSA-N
MW291.35 g/mol
LogP2.27
Rot. Bonds4

About 4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]benzoic acid

4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]benzoic acid (PubChem CID 124681978) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]benzoic acid
PubChem CID124681978
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]benzoic acid
SMILESCC(C)C[C@H]1COCCN1C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-11(2)9-14-10-21-8-7-17(14)15(18)12-3-5-13(6-4-12)16(19)20/h3-6,11,14H,7-10H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyRHZHREDRSPASOY-AWEZNQCLSA-N
XLogP2.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-hydroxy-2-methylphenyl)-[(3S)-3-(2-methylpropyl)morpholin-4-yl]methanone
CID 99627905
(3S)-3-(2-methylpropyl)-N-phenylmorpholine-4-carboxamide
CID 95904890
[(3R)-3-(hydroxymethyl)morpholin-4-yl]-phenylmethanone;hydrochloride
CID 118953500
[4-(aminomethyl)phenyl]-(3-ethylmorpholin-4-yl)methanone
CID 43611605
2-[(3S)-4-(pyridine-4-carbonyl)morpholin-3-yl]acetic acid
CID 124572359
N-[4-(2-methylpropanoylamino)phenyl]-3-(2-methylpropyl)morpholine-4-carboxamide
CID 56794682
[3-(methylaminomethyl)morpholin-4-yl]-pyridin-4-ylmethanone
CID 115270933
4-[(3S)-3-(hydroxymethyl)morpholine-4-carbonyl]benzonitrile
CID 97040212
3-(furan-2-yl)-1-[(3R)-3-(2-methylpropyl)morpholin-4-yl]propan-1-one
CID 95380638
2-[(3S)-4-(3-chloro-4-methylbenzoyl)morpholin-3-yl]acetic acid
CID 124572821
2-[(3R)-4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholin-3-yl]acetic acid
CID 95711799
[(1S)-cyclohex-3-en-1-yl]-[(3S)-3-(2-methylpropyl)morpholin-4-yl]methanone
CID 95380643

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]benzoic acid?
The IUPAC name of 4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]benzoic acid (CID 124681978) is 4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]benzoic acid.
What is the SMILES notation for 4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]benzoic acid?
The canonical SMILES for 4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]benzoic acid is CC(C)C[C@H]1COCCN1C(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]benzoic acid?
The InChIKey is RHZHREDRSPASOY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(2)9-14-10-21-8-7-17(14)15(18)12-3-5-13(6-4-12)16(19)20/h3-6,11,14H,7-10H2,1-2H3,(H,19,20)/t14-/m0/s1.
What are the key properties of 4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]benzoic acid?
4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]benzoic acid is sourced from PubChem (CID 124681978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).