ethoxycarbonyl 2-amino-3-chloro-3-phenylpropanoate

C12H14ClNO4 — CID 174519898

IUPACethoxycarbonyl 2-amino-3-chloro-3-phenylpropanoate
SMILESCCOC(=O)OC(=O)C(N)C(Cl)c1ccccc1
InChIInChI=1S/C12H14ClNO4/c1-2-17-12(16)18-11(15)10(14)9(13)8-6-4-3-5-7-8/h3-7,9-10H,2,14H2,1H3
InChIKeyFNMQRRKFLLPZTC-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.99
Rot. Bonds4

About ethoxycarbonyl 2-amino-3-chloro-3-phenylpropanoate

ethoxycarbonyl 2-amino-3-chloro-3-phenylpropanoate (PubChem CID 174519898) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is ethoxycarbonyl 2-amino-3-chloro-3-phenylpropanoate.

Molecular Properties

Compound Nameethoxycarbonyl 2-amino-3-chloro-3-phenylpropanoate
PubChem CID174519898
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Nameethoxycarbonyl 2-amino-3-chloro-3-phenylpropanoate
SMILESCCOC(=O)OC(=O)C(N)C(Cl)c1ccccc1
InChIInChI=1S/C12H14ClNO4/c1-2-17-12(16)18-11(15)10(14)9(13)8-6-4-3-5-7-8/h3-7,9-10H,2,14H2,1H3
InChIKeyFNMQRRKFLLPZTC-UHFFFAOYSA-N
XLogP1.99
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-amino-3-chloro-3-phenylpropanoate
CID 54155299
ethyl 2-amino-3-chloro-3-phenylpropanoate
CID 14423202
2-amino-3-chloro-3-phenylpropanoic acid
CID 5001395
ethoxycarbonyl (2S)-2-(ethoxycarbonylamino)-2-phenylacetate
CID 102234074
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
ethyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate
CID 759476
ethyl [(1R,2R)-2-hydroxy-1,2-diphenylethyl] carbonate
CID 23243327
ethyl 2-amino-2-phenylacetate chloride
CID 3083657
ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 166438818
ethyl 2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 12748096
ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate
CID 86312863
ethyl (2S)-2-phenylpropanoate
CID 7204861

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl 2-amino-3-chloro-3-phenylpropanoate?
The IUPAC name of ethoxycarbonyl 2-amino-3-chloro-3-phenylpropanoate (CID 174519898) is ethoxycarbonyl 2-amino-3-chloro-3-phenylpropanoate.
What is the SMILES notation for ethoxycarbonyl 2-amino-3-chloro-3-phenylpropanoate?
The canonical SMILES for ethoxycarbonyl 2-amino-3-chloro-3-phenylpropanoate is CCOC(=O)OC(=O)C(N)C(Cl)c1ccccc1.
What is the InChIKey of ethoxycarbonyl 2-amino-3-chloro-3-phenylpropanoate?
The InChIKey is FNMQRRKFLLPZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-2-17-12(16)18-11(15)10(14)9(13)8-6-4-3-5-7-8/h3-7,9-10H,2,14H2,1H3.
What are the key properties of ethoxycarbonyl 2-amino-3-chloro-3-phenylpropanoate?
ethoxycarbonyl 2-amino-3-chloro-3-phenylpropanoate has a molecular weight of 271.70 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl 2-amino-3-chloro-3-phenylpropanoate is sourced from PubChem (CID 174519898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).