2-[4-[(2-carbamoyloxyethylamino)methyl]phenyl]propanoic acid

C13H18N2O4 — CID 103262203

IUPAC2-[4-[(2-carbamoyloxyethylamino)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNCCOC(N)=O)cc1
InChIInChI=1S/C13H18N2O4/c1-9(12(16)17)11-4-2-10(3-5-11)8-15-6-7-19-13(14)18/h2-5,9,15H,6-8H2,1H3,(H2,14,18)(H,16,17)
InChIKeyFARYQKAOCIGKOL-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.06
Rot. Bonds7

About 2-[4-[(2-carbamoyloxyethylamino)methyl]phenyl]propanoic acid

2-[4-[(2-carbamoyloxyethylamino)methyl]phenyl]propanoic acid (PubChem CID 103262203) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[4-[(2-carbamoyloxyethylamino)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(2-carbamoyloxyethylamino)methyl]phenyl]propanoic acid
PubChem CID103262203
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-[4-[(2-carbamoyloxyethylamino)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNCCOC(N)=O)cc1
InChIInChI=1S/C13H18N2O4/c1-9(12(16)17)11-4-2-10(3-5-11)8-15-6-7-19-13(14)18/h2-5,9,15H,6-8H2,1H3,(H2,14,18)(H,16,17)
InChIKeyFARYQKAOCIGKOL-UHFFFAOYSA-N
XLogP1.06
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid
CID 103238223
2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid
CID 103250367
2-[4-[(pent-3-ynylamino)methyl]phenyl]propanoic acid
CID 103266589
2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234963
2-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234637
2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid
CID 103230587
2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid
CID 103267076
methyl 2-[4-(propylaminomethyl)phenyl]propanoate
CID 143449140
2-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]ethyl carbamate
CID 83211507
2-[(3-chloro-4-methylphenyl)methylamino]ethyl carbamate
CID 106817060
2-[4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenyl]propanoic acid
CID 114093868
2-[(4-morpholin-4-ylphenyl)methylamino]ethyl carbamate
CID 83210921

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-carbamoyloxyethylamino)methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(2-carbamoyloxyethylamino)methyl]phenyl]propanoic acid (CID 103262203) is 2-[4-[(2-carbamoyloxyethylamino)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(2-carbamoyloxyethylamino)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(2-carbamoyloxyethylamino)methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CNCCOC(N)=O)cc1.
What is the InChIKey of 2-[4-[(2-carbamoyloxyethylamino)methyl]phenyl]propanoic acid?
The InChIKey is FARYQKAOCIGKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9(12(16)17)11-4-2-10(3-5-11)8-15-6-7-19-13(14)18/h2-5,9,15H,6-8H2,1H3,(H2,14,18)(H,16,17).
What are the key properties of 2-[4-[(2-carbamoyloxyethylamino)methyl]phenyl]propanoic acid?
2-[4-[(2-carbamoyloxyethylamino)methyl]phenyl]propanoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-carbamoyloxyethylamino)methyl]phenyl]propanoic acid is sourced from PubChem (CID 103262203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).