4-[[(4-amino-3-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid

C14H17ClN2O4 — CID 115439858

IUPAC4-[[(4-amino-3-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid
SMILESNc1ccc(C(=O)NCC2(C(=O)O)CCOCC2)cc1Cl
InChIInChI=1S/C14H17ClN2O4/c15-10-7-9(1-2-11(10)16)12(18)17-8-14(13(19)20)3-5-21-6-4-14/h1-2,7H,3-6,8,16H2,(H,17,18)(H,19,20)
InChIKeyUHJCZPNTHOPVLQ-UHFFFAOYSA-N
MW312.75 g/mol
LogP1.53
Rot. Bonds4

About 4-[[(4-amino-3-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid

4-[[(4-amino-3-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 115439858) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 4-[[(4-amino-3-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-amino-3-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID115439858
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name4-[[(4-amino-3-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid
SMILESNc1ccc(C(=O)NCC2(C(=O)O)CCOCC2)cc1Cl
InChIInChI=1S/C14H17ClN2O4/c15-10-7-9(1-2-11(10)16)12(18)17-8-14(13(19)20)3-5-21-6-4-14/h1-2,7H,3-6,8,16H2,(H,17,18)(H,19,20)
InChIKeyUHJCZPNTHOPVLQ-UHFFFAOYSA-N
XLogP1.53
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 106703986
4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 107728193
1-[[(3-amino-4-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445882
4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438410
4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438418
4-[(1H-indole-5-carbonylamino)methyl]oxane-4-carboxylic acid
CID 120542937
1-[[(3-chloro-4-hydroxybenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445158
4-[[(3-bromo-5-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 107938272
1-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 82833458
1-[[(4-chloro-3-fluorobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 107998056
4-[[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 120542934
4-[[[4-(1,2,4-triazol-4-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120542872

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-amino-3-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(4-amino-3-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid (CID 115439858) is 4-[[(4-amino-3-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(4-amino-3-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(4-amino-3-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid is Nc1ccc(C(=O)NCC2(C(=O)O)CCOCC2)cc1Cl.
What is the InChIKey of 4-[[(4-amino-3-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is UHJCZPNTHOPVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c15-10-7-9(1-2-11(10)16)12(18)17-8-14(13(19)20)3-5-21-6-4-14/h1-2,7H,3-6,8,16H2,(H,17,18)(H,19,20).
What are the key properties of 4-[[(4-amino-3-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(4-amino-3-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 312.75 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-amino-3-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115439858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).