4-[[(2S)-1-[(3R)-oxolan-3-yl]oxypropan-2-yl]carbamoyl]benzoic acid

C15H19NO5 — CID 125132997

IUPAC4-[[(2S)-1-[(3R)-oxolan-3-yl]oxypropan-2-yl]carbamoyl]benzoic acid
SMILESC[C@@H](CO[C@@H]1CCOC1)NC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H19NO5/c1-10(8-21-13-6-7-20-9-13)16-14(17)11-2-4-12(5-3-11)15(18)19/h2-5,10,13H,6-9H2,1H3,(H,16,17)(H,18,19)/t10-,13+/m0/s1
InChIKeyZHJDUDOIYYRNQA-GXFFZTMASA-N
MW293.32 g/mol
LogP1.31
Rot. Bonds6

About 4-[[(2S)-1-[(3R)-oxolan-3-yl]oxypropan-2-yl]carbamoyl]benzoic acid

4-[[(2S)-1-[(3R)-oxolan-3-yl]oxypropan-2-yl]carbamoyl]benzoic acid (PubChem CID 125132997) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-[[(2S)-1-[(3R)-oxolan-3-yl]oxypropan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-[(3R)-oxolan-3-yl]oxypropan-2-yl]carbamoyl]benzoic acid
PubChem CID125132997
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name4-[[(2S)-1-[(3R)-oxolan-3-yl]oxypropan-2-yl]carbamoyl]benzoic acid
SMILESC[C@@H](CO[C@@H]1CCOC1)NC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H19NO5/c1-10(8-21-13-6-7-20-9-13)16-14(17)11-2-4-12(5-3-11)15(18)19/h2-5,10,13H,6-9H2,1H3,(H,16,17)(H,18,19)/t10-,13+/m0/s1
InChIKeyZHJDUDOIYYRNQA-GXFFZTMASA-N
XLogP1.31
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[(2S)-1-[(3R)-oxolan-3-yl]oxypropan-2-yl]-2-(trifluoromethyl)benzamide
CID 124574185
N-[(2R)-1-[(3S)-oxolan-3-yl]oxypropan-2-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 129381643
4-[1-(oxolan-3-yl)ethylcarbamoyl]benzoic acid
CID 113263166
3-amino-2-methyl-N-[1-(oxolan-3-yloxy)propan-2-yl]-3-phenylpropanamide
CID 119812757
2-amino-2-methyl-N-[1-(oxolan-3-yloxy)propan-2-yl]propanamide;hydrochloride
CID 119340247
3-amino-N-[1-(oxolan-3-yloxy)propan-2-yl]-3-phenylpropanamide;hydrochloride
CID 119952304
(2S)-2-amino-3,3-dimethyl-N-[1-(oxolan-3-yloxy)propan-2-yl]butanamide
CID 119812763
(3S,4R)-3,4-dimethyl-N-[(2R)-1-[(3R)-oxolan-3-yl]oxypropan-2-yl]piperidine-1-carboxamide
CID 124777099
(3S,4S)-3,4-dimethyl-N-[(2R)-1-[(3R)-oxolan-3-yl]oxypropan-2-yl]piperidine-1-carboxamide
CID 124777101
(2S)-2-amino-3-methyl-N-[1-(oxolan-3-yloxy)propan-2-yl]butanamide;hydrochloride
CID 119340273
2-(2-aminoethyl)-N-[1-(oxolan-3-yloxy)propan-2-yl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120637561
N-methyl-1-(oxolan-3-yloxy)propan-2-amine
CID 63556835

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[(3R)-oxolan-3-yl]oxypropan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[(2S)-1-[(3R)-oxolan-3-yl]oxypropan-2-yl]carbamoyl]benzoic acid (CID 125132997) is 4-[[(2S)-1-[(3R)-oxolan-3-yl]oxypropan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[(2S)-1-[(3R)-oxolan-3-yl]oxypropan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[(2S)-1-[(3R)-oxolan-3-yl]oxypropan-2-yl]carbamoyl]benzoic acid is C[C@@H](CO[C@@H]1CCOC1)NC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S)-1-[(3R)-oxolan-3-yl]oxypropan-2-yl]carbamoyl]benzoic acid?
The InChIKey is ZHJDUDOIYYRNQA-GXFFZTMASA-N. The full InChI is InChI=1S/C15H19NO5/c1-10(8-21-13-6-7-20-9-13)16-14(17)11-2-4-12(5-3-11)15(18)19/h2-5,10,13H,6-9H2,1H3,(H,16,17)(H,18,19)/t10-,13+/m0/s1.
What are the key properties of 4-[[(2S)-1-[(3R)-oxolan-3-yl]oxypropan-2-yl]carbamoyl]benzoic acid?
4-[[(2S)-1-[(3R)-oxolan-3-yl]oxypropan-2-yl]carbamoyl]benzoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[(3R)-oxolan-3-yl]oxypropan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 125132997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).