ethyl (E)-4-[[(1S)-1-(3-chlorophenyl)ethyl]amino]but-2-enoate

C14H18ClNO2 — CID 81372508

IUPACethyl (E)-4-[[(1S)-1-(3-chlorophenyl)ethyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN[C@@H](C)c1cccc(Cl)c1
InChIInChI=1S/C14H18ClNO2/c1-3-18-14(17)8-5-9-16-11(2)12-6-4-7-13(15)10-12/h4-8,10-11,16H,3,9H2,1-2H3/b8-5+/t11-/m0/s1
InChIKeyWWHWBLYQGZJXHC-BWNDKRECSA-N
MW267.76 g/mol
LogP3.11
Rot. Bonds6

About ethyl (E)-4-[[(1S)-1-(3-chlorophenyl)ethyl]amino]but-2-enoate

ethyl (E)-4-[[(1S)-1-(3-chlorophenyl)ethyl]amino]but-2-enoate (PubChem CID 81372508) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is ethyl (E)-4-[[(1S)-1-(3-chlorophenyl)ethyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[(1S)-1-(3-chlorophenyl)ethyl]amino]but-2-enoate
PubChem CID81372508
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Nameethyl (E)-4-[[(1S)-1-(3-chlorophenyl)ethyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN[C@@H](C)c1cccc(Cl)c1
InChIInChI=1S/C14H18ClNO2/c1-3-18-14(17)8-5-9-16-11(2)12-6-4-7-13(15)10-12/h4-8,10-11,16H,3,9H2,1-2H3/b8-5+/t11-/m0/s1
InChIKeyWWHWBLYQGZJXHC-BWNDKRECSA-N
XLogP3.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.11
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

ethyl (E)-4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]but-2-enoate
CID 81372247
ethyl (E)-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]but-2-enoate
CID 81360427
(E)-4-[1-(3-chlorophenyl)ethylamino]but-2-enoic acid
CID 103242505
ethyl (E)-4-[1-(4-fluorophenyl)ethylamino]but-2-enoate
CID 80547628
ethyl 2-[2-[1-(3-chlorophenyl)ethylamino]ethoxy]acetate
CID 103242496
N-[(1R)-1-(3-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine
CID 103578383
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-phenylacetamide
CID 9330859
ethyl 4-(5-chloro-2-hydroxyanilino)but-2-enoate
CID 91051560
2-[1-(3-chlorophenyl)ethylamino]-N,N-dipropylacetamide
CID 112801140
N-[1-(3-chlorophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 60640928
ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396786
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-methyl-N-propan-2-ylacetamide
CID 81372685

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[(1S)-1-(3-chlorophenyl)ethyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[[(1S)-1-(3-chlorophenyl)ethyl]amino]but-2-enoate (CID 81372508) is ethyl (E)-4-[[(1S)-1-(3-chlorophenyl)ethyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[(1S)-1-(3-chlorophenyl)ethyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[[(1S)-1-(3-chlorophenyl)ethyl]amino]but-2-enoate is CCOC(=O)/C=C/CN[C@@H](C)c1cccc(Cl)c1.
What is the InChIKey of ethyl (E)-4-[[(1S)-1-(3-chlorophenyl)ethyl]amino]but-2-enoate?
The InChIKey is WWHWBLYQGZJXHC-BWNDKRECSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-3-18-14(17)8-5-9-16-11(2)12-6-4-7-13(15)10-12/h4-8,10-11,16H,3,9H2,1-2H3/b8-5+/t11-/m0/s1.
What are the key properties of ethyl (E)-4-[[(1S)-1-(3-chlorophenyl)ethyl]amino]but-2-enoate?
ethyl (E)-4-[[(1S)-1-(3-chlorophenyl)ethyl]amino]but-2-enoate has a molecular weight of 267.76 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[(1S)-1-(3-chlorophenyl)ethyl]amino]but-2-enoate is sourced from PubChem (CID 81372508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).