(Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-ethylbut-2-enoic acid

C14H18ClNO2 — CID 103257200

IUPAC(Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-ethylbut-2-enoic acid
SMILESCC/C(=C/CN[C@H](C)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H18ClNO2/c1-3-11(14(17)18)8-9-16-10(2)12-4-6-13(15)7-5-12/h4-8,10,16H,3,9H2,1-2H3,(H,17,18)/b11-8-/t10-/m1/s1
InChIKeyAFVWEGUMXZGAFT-UBYNWHESSA-N
MW267.76 g/mol
LogP3.41
Rot. Bonds6

About (Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-ethylbut-2-enoic acid

(Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-ethylbut-2-enoic acid (PubChem CID 103257200) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is (Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-ethylbut-2-enoic acid
PubChem CID103257200
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name(Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-ethylbut-2-enoic acid
SMILESCC/C(=C/CN[C@H](C)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H18ClNO2/c1-3-11(14(17)18)8-9-16-10(2)12-4-6-13(15)7-5-12/h4-8,10,16H,3,9H2,1-2H3,(H,17,18)/b11-8-/t10-/m1/s1
InChIKeyAFVWEGUMXZGAFT-UBYNWHESSA-N
XLogP3.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-methylbut-2-enoic acid
CID 103257177
(Z)-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-ethylbut-2-enoic acid
CID 103260195
(Z)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-ethylbut-2-enoic acid
CID 103257361
(Z)-2-ethyl-4-[[(1R)-1-(furan-2-yl)ethyl]amino]but-2-enoic acid
CID 103260109
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetic acid
CID 81354147
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propanoic acid
CID 81352269
(Z)-4-[1-(4-fluorophenyl)ethylamino]-2-methylbut-2-enoic acid
CID 103244269
(E)-4-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]but-2-en-1-amine
CID 81430289
N-(4-chlorophenyl)-2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]acetamide
CID 9336008
N-[1-(4-chlorophenyl)ethyl]butan-1-amine
CID 43177996
2-[1-(4-chlorophenyl)ethylamino]-N-methylacetamide
CID 43214679
N-butan-2-yl-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetamide
CID 81354162

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-ethylbut-2-enoic acid?
The IUPAC name of (Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-ethylbut-2-enoic acid (CID 103257200) is (Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-ethylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-ethylbut-2-enoic acid is CC/C(=C/CN[C@H](C)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-ethylbut-2-enoic acid?
The InChIKey is AFVWEGUMXZGAFT-UBYNWHESSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-3-11(14(17)18)8-9-16-10(2)12-4-6-13(15)7-5-12/h4-8,10,16H,3,9H2,1-2H3,(H,17,18)/b11-8-/t10-/m1/s1.
What are the key properties of (Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-ethylbut-2-enoic acid?
(Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-ethylbut-2-enoic acid has a molecular weight of 267.76 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 103257200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).