ethyl [(E)-4-phenylbutan-2-ylideneamino] carbonate

C13H17NO3 — CID 15527889

IUPACethyl [(E)-4-phenylbutan-2-ylideneamino] carbonate
SMILESCCOC(=O)O/N=C(\C)CCc1ccccc1
InChIInChI=1S/C13H17NO3/c1-3-16-13(15)17-14-11(2)9-10-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3/b14-11+
InChIKeyGJLSVUXVDNVKSY-SDNWHVSQSA-N
MW235.28 g/mol
LogP3.17
Rot. Bonds5

About ethyl [(E)-4-phenylbutan-2-ylideneamino] carbonate

ethyl [(E)-4-phenylbutan-2-ylideneamino] carbonate (PubChem CID 15527889) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl [(E)-4-phenylbutan-2-ylideneamino] carbonate.

Molecular Properties

Compound Nameethyl [(E)-4-phenylbutan-2-ylideneamino] carbonate
PubChem CID15527889
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl [(E)-4-phenylbutan-2-ylideneamino] carbonate
SMILESCCOC(=O)O/N=C(\C)CCc1ccccc1
InChIInChI=1S/C13H17NO3/c1-3-16-13(15)17-14-11(2)9-10-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3/b14-11+
InChIKeyGJLSVUXVDNVKSY-SDNWHVSQSA-N
XLogP3.17
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3E)-3-diaminophosphoryloxyiminobutyl]benzene
CID 88674892
ethyl [(E)-1-phenylpropylideneamino] carbonate
CID 134874580
(E)-3-ethoxy-2-methyl-5-phenylpent-2-enoic acid
CID 101358175
ethyl 2,3-dioxo-5-phenylpentanoate
CID 125467281
ethyl carbonochloridate;3-phenylpropanoic acid
CID 174421016
ethyl 2-(3-phenylpropanoyloxy)propanoate
CID 13096485
ethoxycarbonyl 5-phenylpentanoate
CID 174404488
N'-[(Z)-4-phenylbutan-2-ylideneamino]oxamide
CID 9120882
ethyl 2,2-difluoro-3-oxo-5-phenylpentanoate
CID 11436773
acetamide;propylbenzene
CID 142238516
ethyl 6-phenylhexyl carbonate
CID 67250774
ethyl N-(3-phenylpropanoyl)carbamate
CID 141071661

Frequently Asked Questions

What is the IUPAC name of ethyl [(E)-4-phenylbutan-2-ylideneamino] carbonate?
The IUPAC name of ethyl [(E)-4-phenylbutan-2-ylideneamino] carbonate (CID 15527889) is ethyl [(E)-4-phenylbutan-2-ylideneamino] carbonate.
What is the SMILES notation for ethyl [(E)-4-phenylbutan-2-ylideneamino] carbonate?
The canonical SMILES for ethyl [(E)-4-phenylbutan-2-ylideneamino] carbonate is CCOC(=O)O/N=C(\C)CCc1ccccc1.
What is the InChIKey of ethyl [(E)-4-phenylbutan-2-ylideneamino] carbonate?
The InChIKey is GJLSVUXVDNVKSY-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-16-13(15)17-14-11(2)9-10-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3/b14-11+.
What are the key properties of ethyl [(E)-4-phenylbutan-2-ylideneamino] carbonate?
ethyl [(E)-4-phenylbutan-2-ylideneamino] carbonate has a molecular weight of 235.28 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [(E)-4-phenylbutan-2-ylideneamino] carbonate is sourced from PubChem (CID 15527889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).