1-(4-chlorophenyl)ethyl 3-aminobut-2-enoate

C12H14ClNO2 — CID 71397056

IUPAC1-(4-chlorophenyl)ethyl 3-aminobut-2-enoate
SMILESCC(N)=CC(=O)OC(C)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO2/c1-8(14)7-12(15)16-9(2)10-3-5-11(13)6-4-10/h3-7,9H,14H2,1-2H3
InChIKeyOFFNDUHJQOMNDP-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.81
Rot. Bonds3

About 1-(4-chlorophenyl)ethyl 3-aminobut-2-enoate

1-(4-chlorophenyl)ethyl 3-aminobut-2-enoate (PubChem CID 71397056) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 1-(4-chlorophenyl)ethyl 3-aminobut-2-enoate.

Molecular Properties

Compound Name1-(4-chlorophenyl)ethyl 3-aminobut-2-enoate
PubChem CID71397056
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name1-(4-chlorophenyl)ethyl 3-aminobut-2-enoate
SMILESCC(N)=CC(=O)OC(C)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO2/c1-8(14)7-12(15)16-9(2)10-3-5-11(13)6-4-10/h3-7,9H,14H2,1-2H3
InChIKeyOFFNDUHJQOMNDP-UHFFFAOYSA-N
XLogP2.81
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-(4-chlorophenyl)ethyl] carbamate
CID 174363782
[(1S)-1-(4-chlorophenyl)ethyl] N,N-di(propan-2-yl)carbamate
CID 46909844
[(1R)-1-(4-chlorophenyl)ethyl] butanoate
CID 100924469
(3S)-3-(4-chlorophenyl)butan-2-one
CID 94841773
3-(4-chlorophenyl)butan-2-one
CID 21269944
(3R)-3-(4-chlorophenyl)butan-2-one
CID 90139633
[(1R)-1-(4-chlorophenyl)ethyl] N-(4-methylphenyl)carbamate
CID 2485585
[(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606825
[(1R)-1-phenylethyl] 2-oxoacetate
CID 54399353
ethyl (E,5R)-5-(4-chlorophenyl)-3-ethoxy-5-hydroxypent-2-enoate
CID 46895976
3-[1-(4-chlorophenyl)ethyl]pentane-2,4-dione
CID 11557749
(2R)-2-acetyloxy-2-(4-chlorophenyl)acetic acid
CID 86332935

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)ethyl 3-aminobut-2-enoate?
The IUPAC name of 1-(4-chlorophenyl)ethyl 3-aminobut-2-enoate (CID 71397056) is 1-(4-chlorophenyl)ethyl 3-aminobut-2-enoate.
What is the SMILES notation for 1-(4-chlorophenyl)ethyl 3-aminobut-2-enoate?
The canonical SMILES for 1-(4-chlorophenyl)ethyl 3-aminobut-2-enoate is CC(N)=CC(=O)OC(C)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)ethyl 3-aminobut-2-enoate?
The InChIKey is OFFNDUHJQOMNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-8(14)7-12(15)16-9(2)10-3-5-11(13)6-4-10/h3-7,9H,14H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)ethyl 3-aminobut-2-enoate?
1-(4-chlorophenyl)ethyl 3-aminobut-2-enoate has a molecular weight of 239.70 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)ethyl 3-aminobut-2-enoate is sourced from PubChem (CID 71397056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).