methyl (E)-3-[[(1R)-1-(2-chlorophenyl)ethyl]amino]prop-2-enoate

C12H14ClNO2 — CID 103260159

IUPACmethyl (E)-3-[[(1R)-1-(2-chlorophenyl)ethyl]amino]prop-2-enoate
SMILESCOC(=O)/C=C/N[C@H](C)c1ccccc1Cl
InChIInChI=1S/C12H14ClNO2/c1-9(14-8-7-12(15)16-2)10-5-3-4-6-11(10)13/h3-9,14H,1-2H3/b8-7+/t9-/m1/s1
InChIKeyCDRPBPDBOSDVFT-FCZSHJHJSA-N
MW239.70 g/mol
LogP2.68
Rot. Bonds4

About methyl (E)-3-[[(1R)-1-(2-chlorophenyl)ethyl]amino]prop-2-enoate

methyl (E)-3-[[(1R)-1-(2-chlorophenyl)ethyl]amino]prop-2-enoate (PubChem CID 103260159) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is methyl (E)-3-[[(1R)-1-(2-chlorophenyl)ethyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[[(1R)-1-(2-chlorophenyl)ethyl]amino]prop-2-enoate
PubChem CID103260159
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Namemethyl (E)-3-[[(1R)-1-(2-chlorophenyl)ethyl]amino]prop-2-enoate
SMILESCOC(=O)/C=C/N[C@H](C)c1ccccc1Cl
InChIInChI=1S/C12H14ClNO2/c1-9(14-8-7-12(15)16-2)10-5-3-4-6-11(10)13/h3-9,14H,1-2H3/b8-7+/t9-/m1/s1
InChIKeyCDRPBPDBOSDVFT-FCZSHJHJSA-N
XLogP2.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.68
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

2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N,N-dimethylpropanamide
CID 81378293
methyl (E)-3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]prop-2-enoate
CID 103257163
2-[1-(2-chlorophenyl)ethylamino]benzoic acid
CID 43322123
methyl 3-[1-(2-chlorophenyl)ethylamino]-2-methylbenzoate
CID 43714429
methyl (E)-3-[[(1R)-1-pyridin-3-ylethyl]amino]prop-2-enoate
CID 103258260
(2R)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-methylpropanamide
CID 9410224
methyl 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-cyclopropylacetate
CID 113369502
2-[1-(2-chlorophenyl)ethylamino]butanamide
CID 62899850
dimethyl 2-(2-chlorophenyl)propanedioate
CID 18710443
1-[(1S)-1-(2-chlorophenyl)ethyl]-3-propan-2-ylurea
CID 29026170
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-propan-2-ylpropanamide
CID 81378852
(2E,4E)-N-[1-(2-chlorophenyl)ethyl]hexa-2,4-dienamide
CID 47101745

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[[(1R)-1-(2-chlorophenyl)ethyl]amino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[[(1R)-1-(2-chlorophenyl)ethyl]amino]prop-2-enoate (CID 103260159) is methyl (E)-3-[[(1R)-1-(2-chlorophenyl)ethyl]amino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[[(1R)-1-(2-chlorophenyl)ethyl]amino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[[(1R)-1-(2-chlorophenyl)ethyl]amino]prop-2-enoate is COC(=O)/C=C/N[C@H](C)c1ccccc1Cl.
What is the InChIKey of methyl (E)-3-[[(1R)-1-(2-chlorophenyl)ethyl]amino]prop-2-enoate?
The InChIKey is CDRPBPDBOSDVFT-FCZSHJHJSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-9(14-8-7-12(15)16-2)10-5-3-4-6-11(10)13/h3-9,14H,1-2H3/b8-7+/t9-/m1/s1.
What are the key properties of methyl (E)-3-[[(1R)-1-(2-chlorophenyl)ethyl]amino]prop-2-enoate?
methyl (E)-3-[[(1R)-1-(2-chlorophenyl)ethyl]amino]prop-2-enoate has a molecular weight of 239.70 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[[(1R)-1-(2-chlorophenyl)ethyl]amino]prop-2-enoate is sourced from PubChem (CID 103260159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).