(E)-3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]prop-2-enoic acid

C11H12ClNO2 — CID 103257209

IUPAC(E)-3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]prop-2-enoic acid
SMILESC[C@@H](N/C=C/C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO2/c1-8(13-7-6-11(14)15)9-2-4-10(12)5-3-9/h2-8,13H,1H3,(H,14,15)/b7-6+/t8-/m1/s1
InChIKeyQUVWRVRZQYRMRZ-HYDMIIDASA-N
MW225.68 g/mol
LogP2.59
Rot. Bonds4

About (E)-3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]prop-2-enoic acid

(E)-3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]prop-2-enoic acid (PubChem CID 103257209) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is (E)-3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]prop-2-enoic acid
PubChem CID103257209
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Name(E)-3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]prop-2-enoic acid
SMILESC[C@@H](N/C=C/C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO2/c1-8(13-7-6-11(14)15)9-2-4-10(12)5-3-9/h2-8,13H,1H3,(H,14,15)/b7-6+/t8-/m1/s1
InChIKeyQUVWRVRZQYRMRZ-HYDMIIDASA-N
XLogP2.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 52.59
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

(E)-3-[1-(4-fluorophenyl)ethylamino]prop-2-enoic acid
CID 103244297
(E)-3-[1-(4-cyanophenyl)ethylamino]prop-2-enoic acid
CID 103240204
[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid
CID 155021809
(Z,4S)-4-(4-chlorophenyl)-4-hydroxybut-2-enoic acid
CID 6914274
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetic acid
CID 81354147
(E)-1,1,1-trifluoro-4-[[(1S)-1-phenylethyl]amino]but-3-en-2-one
CID 51387354
methyl (E)-3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]prop-2-enoate
CID 103257163
4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498873
(2S)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]propanoic acid
CID 54964203
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propanoic acid
CID 81352269
acetic acid;1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 71336866
bis((E)-but-2-enedioic acid);2-(tert-butylamino)-1-(4-chlorophenyl)propan-1-one
CID 131698964

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]prop-2-enoic acid?
The IUPAC name of (E)-3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]prop-2-enoic acid (CID 103257209) is (E)-3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]prop-2-enoic acid is C[C@@H](N/C=C/C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]prop-2-enoic acid?
The InChIKey is QUVWRVRZQYRMRZ-HYDMIIDASA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-8(13-7-6-11(14)15)9-2-4-10(12)5-3-9/h2-8,13H,1H3,(H,14,15)/b7-6+/t8-/m1/s1.
What are the key properties of (E)-3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]prop-2-enoic acid?
(E)-3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]prop-2-enoic acid has a molecular weight of 225.68 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]prop-2-enoic acid is sourced from PubChem (CID 103257209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).