ethyl 4-(phenylcarbamoylamino)butanoate

C13H18N2O3 — CID 2308940

IUPACethyl 4-(phenylcarbamoylamino)butanoate
SMILESCCOC(=O)CCCNC(=O)Nc1ccccc1
InChIInChI=1S/C13H18N2O3/c1-2-18-12(16)9-6-10-14-13(17)15-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H2,14,15,17)
InChIKeyPRXRSWFJRYDHBN-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.15
Rot. Bonds6

About ethyl 4-(phenylcarbamoylamino)butanoate

ethyl 4-(phenylcarbamoylamino)butanoate (PubChem CID 2308940) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is ethyl 4-(phenylcarbamoylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(phenylcarbamoylamino)butanoate
PubChem CID2308940
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nameethyl 4-(phenylcarbamoylamino)butanoate
SMILESCCOC(=O)CCCNC(=O)Nc1ccccc1
InChIInChI=1S/C13H18N2O3/c1-2-18-12(16)9-6-10-14-13(17)15-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H2,14,15,17)
InChIKeyPRXRSWFJRYDHBN-UHFFFAOYSA-N
XLogP2.15
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(phenylcarbamoylamino)butanoate?
The IUPAC name of ethyl 4-(phenylcarbamoylamino)butanoate (CID 2308940) is ethyl 4-(phenylcarbamoylamino)butanoate.
What is the SMILES notation for ethyl 4-(phenylcarbamoylamino)butanoate?
The canonical SMILES for ethyl 4-(phenylcarbamoylamino)butanoate is CCOC(=O)CCCNC(=O)Nc1ccccc1.
What is the InChIKey of ethyl 4-(phenylcarbamoylamino)butanoate?
The InChIKey is PRXRSWFJRYDHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-18-12(16)9-6-10-14-13(17)15-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H2,14,15,17).
What are the key properties of ethyl 4-(phenylcarbamoylamino)butanoate?
ethyl 4-(phenylcarbamoylamino)butanoate has a molecular weight of 250.30 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(phenylcarbamoylamino)butanoate is sourced from PubChem (CID 2308940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).