3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]-5-nitrobenzoic acid

C19H17FN2O6 — CID 120701750

IUPAC3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]-5-nitrobenzoic acid
SMILESO=C(O)c1cc(C(=O)NC[C@@H]2CCO[C@H]2c2ccc(F)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H17FN2O6/c20-15-3-1-11(2-4-15)17-12(5-6-28-17)10-21-18(23)13-7-14(19(24)25)9-16(8-13)22(26)27/h1-4,7-9,12,17H,5-6,10H2,(H,21,23)(H,24,25)/t12-,17-/m0/s1
InChIKeyVDQDUWKMFUEEFF-SJCJKPOMSA-N
MW388.35 g/mol
LogP2.94
Rot. Bonds6

About 3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]-5-nitrobenzoic acid

3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]-5-nitrobenzoic acid (PubChem CID 120701750) has the molecular formula C19H17FN2O6 and a molecular weight of 388.35 g/mol. Its IUPAC name is 3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]-5-nitrobenzoic acid
PubChem CID120701750
Molecular FormulaC19H17FN2O6
Molecular Weight388.35 g/mol
Exact Mass388.11
IUPAC Name3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]-5-nitrobenzoic acid
SMILESO=C(O)c1cc(C(=O)NC[C@@H]2CCO[C@H]2c2ccc(F)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H17FN2O6/c20-15-3-1-11(2-4-15)17-12(5-6-28-17)10-21-18(23)13-7-14(19(24)25)9-16(8-13)22(26)27/h1-4,7-9,12,17H,5-6,10H2,(H,21,23)(H,24,25)/t12-,17-/m0/s1
InChIKeyVDQDUWKMFUEEFF-SJCJKPOMSA-N
XLogP2.94
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]-5-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-hydroxycyclohexyl)methylcarbamoyl]-5-nitrobenzoic acid
CID 119185975
3-[(2-methyloxan-4-yl)methylcarbamoyl]-5-nitrobenzoic acid
CID 120552520
5-[[(2R,3S)-2-phenyloxolan-3-yl]methylcarbamoyl]furan-3-carboxylic acid
CID 120701801
3-nitro-5-(thian-4-ylmethylcarbamoyl)benzoic acid
CID 119182868
3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120701748
4-[[(2S,3R)-2-phenyloxolan-3-yl]methylcarbamoyl]pyridine-2-carboxylic acid
CID 120701781
N-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methyl]-6-pyrrolidin-1-ylpyridazine-3-carboxamide
CID 138031660
1-[2-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120701746
4-chloro-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]-1H-pyrrole-2-carboxamide
CID 129000910
3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid
CID 69078594
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 966750
2,4-dinitro-N-[(2-phenyloxolan-3-yl)methyl]aniline
CID 133353449

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]-5-nitrobenzoic acid?
The IUPAC name of 3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]-5-nitrobenzoic acid (CID 120701750) is 3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]-5-nitrobenzoic acid.
What is the SMILES notation for 3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]-5-nitrobenzoic acid?
The canonical SMILES for 3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]-5-nitrobenzoic acid is O=C(O)c1cc(C(=O)NC[C@@H]2CCO[C@H]2c2ccc(F)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]-5-nitrobenzoic acid?
The InChIKey is VDQDUWKMFUEEFF-SJCJKPOMSA-N. The full InChI is InChI=1S/C19H17FN2O6/c20-15-3-1-11(2-4-15)17-12(5-6-28-17)10-21-18(23)13-7-14(19(24)25)9-16(8-13)22(26)27/h1-4,7-9,12,17H,5-6,10H2,(H,21,23)(H,24,25)/t12-,17-/m0/s1.
What are the key properties of 3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]-5-nitrobenzoic acid?
3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]-5-nitrobenzoic acid has a molecular weight of 388.35 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]-5-nitrobenzoic acid is sourced from PubChem (CID 120701750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).