4-[(2-methylpropoxycarbonylamino)methyl]benzoic acid

C13H17NO4 — CID 43176413

IUPAC4-[(2-methylpropoxycarbonylamino)methyl]benzoic acid
SMILESCC(C)COC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-9(2)8-18-13(17)14-7-10-3-5-11(6-4-10)12(15)16/h3-6,9H,7-8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyWKQNKUOYWSKPGH-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.27
Rot. Bonds5

About 4-[(2-methylpropoxycarbonylamino)methyl]benzoic acid

4-[(2-methylpropoxycarbonylamino)methyl]benzoic acid (PubChem CID 43176413) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-[(2-methylpropoxycarbonylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-methylpropoxycarbonylamino)methyl]benzoic acid
PubChem CID43176413
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-[(2-methylpropoxycarbonylamino)methyl]benzoic acid
SMILESCC(C)COC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-9(2)8-18-13(17)14-7-10-3-5-11(6-4-10)12(15)16/h3-6,9H,7-8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyWKQNKUOYWSKPGH-UHFFFAOYSA-N
XLogP2.27
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylpropyl N-[[4-(2-aminoethyl)phenyl]methyl]carbamate
CID 55079122
2-methylpropyl N-[(4-cyanophenyl)methyl]carbamate
CID 60755302
methyl propanoate;2-methylpropyl N-benzylcarbamate
CID 67451217
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
2-methylpropyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate
CID 153286766
4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid
CID 61184226
2-methylpropyl N-[(3-bromophenyl)methyl]carbamate
CID 55029076
4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122008675
2-methylpropyl N-[1-(benzylamino)-1-oxopropan-2-yl]carbamate
CID 123797558
(4-bromophenyl)methanamine;2-methylpropyl N-[(4-bromophenyl)methyl]carbamate;2-methylpropyl carbonochloridate;hydrochloride
CID 157169700
2-methylpropyl N-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]methyl]carbamate
CID 91749297
2-methylpropyl N-(2-amino-3-phenylpropyl)carbamate
CID 90766727

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropoxycarbonylamino)methyl]benzoic acid?
The IUPAC name of 4-[(2-methylpropoxycarbonylamino)methyl]benzoic acid (CID 43176413) is 4-[(2-methylpropoxycarbonylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(2-methylpropoxycarbonylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(2-methylpropoxycarbonylamino)methyl]benzoic acid is CC(C)COC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2-methylpropoxycarbonylamino)methyl]benzoic acid?
The InChIKey is WKQNKUOYWSKPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(2)8-18-13(17)14-7-10-3-5-11(6-4-10)12(15)16/h3-6,9H,7-8H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 4-[(2-methylpropoxycarbonylamino)methyl]benzoic acid?
4-[(2-methylpropoxycarbonylamino)methyl]benzoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropoxycarbonylamino)methyl]benzoic acid is sourced from PubChem (CID 43176413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).