4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid

C14H19NO4 — CID 91012324

IUPAC4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid
SMILESCCCCOC(=O)N[C@H](C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO4/c1-3-4-9-19-14(18)15-10(2)11-5-7-12(8-6-11)13(16)17/h5-8,10H,3-4,9H2,1-2H3,(H,15,18)(H,16,17)/t10-/m1/s1
InChIKeyOIJMETGAIMWQLV-SNVBAGLBSA-N
MW265.31 g/mol
LogP2.97
Rot. Bonds6

About 4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid

4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid (PubChem CID 91012324) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid
PubChem CID91012324
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid
SMILESCCCCOC(=O)N[C@H](C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO4/c1-3-4-9-19-14(18)15-10(2)11-5-7-12(8-6-11)13(16)17/h5-8,10H,3-4,9H2,1-2H3,(H,15,18)(H,16,17)/t10-/m1/s1
InChIKeyOIJMETGAIMWQLV-SNVBAGLBSA-N
XLogP2.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic 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

4-[1-(butoxycarbonylamino)ethyl]benzoic acid
CID 151330603
butyl N-(1-phenylethyl)carbamate
CID 571821
butyl N-[1-(4-hydroxyphenyl)ethyl]carbamate
CID 22382006
butyl N-[1-(3,4-dihydroxyphenyl)ethyl]carbamate
CID 69048784
butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 125470407
butyl N-(1-aminoethyl)carbamate
CID 87930052
(2R,3S)-3-(butoxycarbonylamino)-3-(4-chlorophenyl)-2-hydroxypropanoic acid
CID 22877110
2-hydroxyethyl N-[(1R)-1-(4-methylphenyl)ethyl]carbamate
CID 81357175
1-[1-(4-butoxyphenyl)ethyl]-3-hydroxyurea
CID 19804452
4-[[1-(4-propoxyphenyl)ethylamino]methyl]benzoic acid
CID 122030771
4-(1-propoxyethyl)benzoic acid
CID 14473433
benzoic acid;butyl acetate
CID 67420594

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid?
The IUPAC name of 4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid (CID 91012324) is 4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid?
The canonical SMILES for 4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid is CCCCOC(=O)N[C@H](C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid?
The InChIKey is OIJMETGAIMWQLV-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H19NO4/c1-3-4-9-19-14(18)15-10(2)11-5-7-12(8-6-11)13(16)17/h5-8,10H,3-4,9H2,1-2H3,(H,15,18)(H,16,17)/t10-/m1/s1.
What are the key properties of 4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid?
4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid is sourced from PubChem (CID 91012324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).