3-[[(1R)-1-[(3R)-oxolan-3-yl]ethyl]carbamoyl]benzoic acid

C14H17NO4 — CID 124595766

IUPAC3-[[(1R)-1-[(3R)-oxolan-3-yl]ethyl]carbamoyl]benzoic acid
SMILESC[C@@H](NC(=O)c1cccc(C(=O)O)c1)[C@H]1CCOC1
InChIInChI=1S/C14H17NO4/c1-9(12-5-6-19-8-12)15-13(16)10-3-2-4-11(7-10)14(17)18/h2-4,7,9,12H,5-6,8H2,1H3,(H,15,16)(H,17,18)/t9-,12+/m1/s1
InChIKeyZWWFFGRRVJKEMD-SKDRFNHKSA-N
MW263.29 g/mol
LogP1.54
Rot. Bonds4

About 3-[[(1R)-1-[(3R)-oxolan-3-yl]ethyl]carbamoyl]benzoic acid

3-[[(1R)-1-[(3R)-oxolan-3-yl]ethyl]carbamoyl]benzoic acid (PubChem CID 124595766) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-[[(1R)-1-[(3R)-oxolan-3-yl]ethyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1R)-1-[(3R)-oxolan-3-yl]ethyl]carbamoyl]benzoic acid
PubChem CID124595766
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-[[(1R)-1-[(3R)-oxolan-3-yl]ethyl]carbamoyl]benzoic acid
SMILESC[C@@H](NC(=O)c1cccc(C(=O)O)c1)[C@H]1CCOC1
InChIInChI=1S/C14H17NO4/c1-9(12-5-6-19-8-12)15-13(16)10-3-2-4-11(7-10)14(17)18/h2-4,7,9,12H,5-6,8H2,1H3,(H,15,16)(H,17,18)/t9-,12+/m1/s1
InChIKeyZWWFFGRRVJKEMD-SKDRFNHKSA-N
XLogP1.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 113366833
4-[1-(oxolan-3-yl)ethylcarbamoyl]benzoic acid
CID 113263166
4-[1-(oxolan-3-yl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 113263165
3-hydroxy-N-[1-(oxan-4-yl)ethyl]benzamide
CID 113368337
3-(cyclopropylmethylsulfamoyl)-N-[(1R)-1-[(3R)-oxolan-3-yl]ethyl]benzamide
CID 100624397
5-iodo-N-[1-(oxolan-3-yl)ethyl]thiophene-3-carboxamide
CID 115648944
2-iodo-3-methyl-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 113241559
3-hydroxy-4-nitro-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]benzamide
CID 99774885
4-amino-3-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 115649252
2-fluoro-6-hydroxy-N-[(1S)-1-[(3R)-oxolan-3-yl]ethyl]benzamide
CID 99614822
6-fluoro-N-[1-(oxolan-3-yl)ethyl]pyridine-2-carboxamide
CID 115869095
3-(oxan-4-ylcarbamoyl)benzoic acid
CID 43610555

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[(3R)-oxolan-3-yl]ethyl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[(1R)-1-[(3R)-oxolan-3-yl]ethyl]carbamoyl]benzoic acid (CID 124595766) is 3-[[(1R)-1-[(3R)-oxolan-3-yl]ethyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[(1R)-1-[(3R)-oxolan-3-yl]ethyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[(1R)-1-[(3R)-oxolan-3-yl]ethyl]carbamoyl]benzoic acid is C[C@@H](NC(=O)c1cccc(C(=O)O)c1)[C@H]1CCOC1.
What is the InChIKey of 3-[[(1R)-1-[(3R)-oxolan-3-yl]ethyl]carbamoyl]benzoic acid?
The InChIKey is ZWWFFGRRVJKEMD-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9(12-5-6-19-8-12)15-13(16)10-3-2-4-11(7-10)14(17)18/h2-4,7,9,12H,5-6,8H2,1H3,(H,15,16)(H,17,18)/t9-,12+/m1/s1.
What are the key properties of 3-[[(1R)-1-[(3R)-oxolan-3-yl]ethyl]carbamoyl]benzoic acid?
3-[[(1R)-1-[(3R)-oxolan-3-yl]ethyl]carbamoyl]benzoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-[(3R)-oxolan-3-yl]ethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 124595766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).