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

C13H16ClNO2 — CID 103257177

IUPAC(Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-methylbut-2-enoic acid
SMILESC/C(=C/CN[C@H](C)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H16ClNO2/c1-9(13(16)17)7-8-15-10(2)11-3-5-12(14)6-4-11/h3-7,10,15H,8H2,1-2H3,(H,16,17)/b9-7-/t10-/m1/s1
InChIKeyZBMWQHJLZBNNSP-UJICNMFASA-N
MW253.73 g/mol
LogP3.02
Rot. Bonds5

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

(Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-methylbut-2-enoic acid (PubChem CID 103257177) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is (Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-methylbut-2-enoic acid
PubChem CID103257177
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name(Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-methylbut-2-enoic acid
SMILESC/C(=C/CN[C@H](C)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H16ClNO2/c1-9(13(16)17)7-8-15-10(2)11-3-5-12(14)6-4-11/h3-7,10,15H,8H2,1-2H3,(H,16,17)/b9-7-/t10-/m1/s1
InChIKeyZBMWQHJLZBNNSP-UJICNMFASA-N
XLogP3.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.02
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-[1-(4-fluorophenyl)ethylamino]-2-methylbut-2-enoic acid
CID 103244269
(Z)-4-[1-(4-cyanophenyl)ethylamino]-2-methylbut-2-enoic acid
CID 103240177
(Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-ethylbut-2-enoic acid
CID 103257200
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetic acid
CID 81354147
(Z)-4-[1-(3-acetamidophenyl)ethylamino]-2-methylbut-2-enoic acid
CID 103240394
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propanoic acid
CID 81352269
methyl (E)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylbut-2-enoate
CID 103257173
(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
2-[1-(4-chlorophenyl)ethylamino]-N-methylacetamide
CID 43214679
[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid
CID 155021809
(Z)-4-(but-3-yn-2-ylamino)-2-methylbut-2-enoic acid
CID 103267080

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-methylbut-2-enoic acid (CID 103257177) is (Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-methylbut-2-enoic acid is C/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-methylbut-2-enoic acid?
The InChIKey is ZBMWQHJLZBNNSP-UJICNMFASA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-9(13(16)17)7-8-15-10(2)11-3-5-12(14)6-4-11/h3-7,10,15H,8H2,1-2H3,(H,16,17)/b9-7-/t10-/m1/s1.
What are the key properties of (Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-methylbut-2-enoic acid?
(Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-methylbut-2-enoic acid has a molecular weight of 253.73 g/mol, XLogP of 3.02, 5 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-methylbut-2-enoic acid is sourced from PubChem (CID 103257177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).