4-[3-[methyl-[[(3S)-oxolan-3-yl]methyl]amino]-3-oxopropyl]benzoic acid

C16H21NO4 — CID 124686756

IUPAC4-[3-[methyl-[[(3S)-oxolan-3-yl]methyl]amino]-3-oxopropyl]benzoic acid
SMILESCN(C[C@@H]1CCOC1)C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-17(10-13-8-9-21-11-13)15(18)7-4-12-2-5-14(6-3-12)16(19)20/h2-3,5-6,13H,4,7-11H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyGVUXFNHPFGQFQX-ZDUSSCGKSA-N
MW291.35 g/mol
LogP1.81
Rot. Bonds6

About 4-[3-[methyl-[[(3S)-oxolan-3-yl]methyl]amino]-3-oxopropyl]benzoic acid

4-[3-[methyl-[[(3S)-oxolan-3-yl]methyl]amino]-3-oxopropyl]benzoic acid (PubChem CID 124686756) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[3-[methyl-[[(3S)-oxolan-3-yl]methyl]amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[methyl-[[(3S)-oxolan-3-yl]methyl]amino]-3-oxopropyl]benzoic acid
PubChem CID124686756
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-[3-[methyl-[[(3S)-oxolan-3-yl]methyl]amino]-3-oxopropyl]benzoic acid
SMILESCN(C[C@@H]1CCOC1)C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-17(10-13-8-9-21-11-13)15(18)7-4-12-2-5-14(6-3-12)16(19)20/h2-3,5-6,13H,4,7-11H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyGVUXFNHPFGQFQX-ZDUSSCGKSA-N
XLogP1.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]-3-oxopropyl]benzoic acid
CID 124686884
4-[3-[cyclopropylmethyl(methyl)amino]-3-oxopropyl]benzoic acid
CID 119181808
4-[3-[cyclopentylmethyl(methyl)amino]-3-oxopropyl]benzoic acid
CID 119183051
4-[3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-oxopropyl]benzoic acid
CID 124686880
N-methyl-N-(oxolan-3-ylmethyl)-2-phenylacetamide
CID 110875875
4-[2-[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]-2-oxoethyl]benzoic acid
CID 129469912
2-(4-fluorophenyl)-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]acetamide
CID 95973496
2-(4-fluorophenyl)-N-methyl-N-[[(3S)-oxolan-3-yl]methyl]acetamide
CID 95973495
4-[3-[methyl-[[(3S)-oxolan-3-yl]methyl]amino]-3-oxopropoxy]benzamide
CID 99814284
4-[2-(oxan-4-yl)ethyl]benzoic acid
CID 134814520
4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 119068665
4-acetyl-N-methyl-N-(oxan-3-ylmethyl)benzamide
CID 75370788

Frequently Asked Questions

What is the IUPAC name of 4-[3-[methyl-[[(3S)-oxolan-3-yl]methyl]amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[methyl-[[(3S)-oxolan-3-yl]methyl]amino]-3-oxopropyl]benzoic acid (CID 124686756) is 4-[3-[methyl-[[(3S)-oxolan-3-yl]methyl]amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[methyl-[[(3S)-oxolan-3-yl]methyl]amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[methyl-[[(3S)-oxolan-3-yl]methyl]amino]-3-oxopropyl]benzoic acid is CN(C[C@@H]1CCOC1)C(=O)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[methyl-[[(3S)-oxolan-3-yl]methyl]amino]-3-oxopropyl]benzoic acid?
The InChIKey is GVUXFNHPFGQFQX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO4/c1-17(10-13-8-9-21-11-13)15(18)7-4-12-2-5-14(6-3-12)16(19)20/h2-3,5-6,13H,4,7-11H2,1H3,(H,19,20)/t13-/m0/s1.
What are the key properties of 4-[3-[methyl-[[(3S)-oxolan-3-yl]methyl]amino]-3-oxopropyl]benzoic acid?
4-[3-[methyl-[[(3S)-oxolan-3-yl]methyl]amino]-3-oxopropyl]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[methyl-[[(3S)-oxolan-3-yl]methyl]amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 124686756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).