ethyl (2-phenylbutanoylamino) carbonate

C13H17NO4 — CID 177376021

IUPACethyl (2-phenylbutanoylamino) carbonate
SMILESCCOC(=O)ONC(=O)C(CC)c1ccccc1
InChIInChI=1S/C13H17NO4/c1-3-11(10-8-6-5-7-9-10)12(15)14-18-13(16)17-4-2/h5-9,11H,3-4H2,1-2H3,(H,14,15)
InChIKeyIKDZCKKDZRIFSZ-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.38
Rot. Bonds4

About ethyl (2-phenylbutanoylamino) carbonate

ethyl (2-phenylbutanoylamino) carbonate (PubChem CID 177376021) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is ethyl (2-phenylbutanoylamino) carbonate.

Molecular Properties

Compound Nameethyl (2-phenylbutanoylamino) carbonate
PubChem CID177376021
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nameethyl (2-phenylbutanoylamino) carbonate
SMILESCCOC(=O)ONC(=O)C(CC)c1ccccc1
InChIInChI=1S/C13H17NO4/c1-3-11(10-8-6-5-7-9-10)12(15)14-18-13(16)17-4-2/h5-9,11H,3-4H2,1-2H3,(H,14,15)
InChIKeyIKDZCKKDZRIFSZ-UHFFFAOYSA-N
XLogP2.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-ethoxy-2-phenylbutanamide
CID 94018307
ethyl 2-phenylbutanoate;sulfane
CID 174662373
(2-phenylbutanoylamino)urea
CID 63946462
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
N-ethoxy-3-hydroxy-2-phenylpropanamide
CID 121218721
amino 2-phenylbutanoate
CID 21430295
(2R)-2-phenylbutanamide
CID 139147476
N-(2,6-dimethylphenyl)-2-phenylbutanamide
CID 4117919
(2R)-N-(4-methylphenyl)-2-phenylbutanamide
CID 835806
N-(4-aminopentyl)-2-phenylbutanamide
CID 106122519
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate
CID 7811318
aminomethyl 2-phenylbutanoate
CID 175260963

Frequently Asked Questions

What is the IUPAC name of ethyl (2-phenylbutanoylamino) carbonate?
The IUPAC name of ethyl (2-phenylbutanoylamino) carbonate (CID 177376021) is ethyl (2-phenylbutanoylamino) carbonate.
What is the SMILES notation for ethyl (2-phenylbutanoylamino) carbonate?
The canonical SMILES for ethyl (2-phenylbutanoylamino) carbonate is CCOC(=O)ONC(=O)C(CC)c1ccccc1.
What is the InChIKey of ethyl (2-phenylbutanoylamino) carbonate?
The InChIKey is IKDZCKKDZRIFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-11(10-8-6-5-7-9-10)12(15)14-18-13(16)17-4-2/h5-9,11H,3-4H2,1-2H3,(H,14,15).
What are the key properties of ethyl (2-phenylbutanoylamino) carbonate?
ethyl (2-phenylbutanoylamino) carbonate has a molecular weight of 251.28 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2-phenylbutanoylamino) carbonate is sourced from PubChem (CID 177376021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).