methyl (2R)-2-[(2-chloroacetyl)-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propanoate

C14H17Cl2NO4 — CID 139647175

IUPACmethyl (2R)-2-[(2-chloroacetyl)-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)N(C[C@H](O)c1cccc(Cl)c1)C(=O)CCl
InChIInChI=1S/C14H17Cl2NO4/c1-9(14(20)21-2)17(13(19)7-15)8-12(18)10-4-3-5-11(16)6-10/h3-6,9,12,18H,7-8H2,1-2H3/t9-,12+/m1/s1
InChIKeyDESXRJBAPRAVLA-SKDRFNHKSA-N
MW334.20 g/mol
LogP2.00
Rot. Bonds6

About methyl (2R)-2-[(2-chloroacetyl)-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propanoate

methyl (2R)-2-[(2-chloroacetyl)-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propanoate (PubChem CID 139647175) has the molecular formula C14H17Cl2NO4 and a molecular weight of 334.20 g/mol. Its IUPAC name is methyl (2R)-2-[(2-chloroacetyl)-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-chloroacetyl)-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propanoate
PubChem CID139647175
Molecular FormulaC14H17Cl2NO4
Molecular Weight334.20 g/mol
Exact Mass333.05
IUPAC Namemethyl (2R)-2-[(2-chloroacetyl)-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)N(C[C@H](O)c1cccc(Cl)c1)C(=O)CCl
InChIInChI=1S/C14H17Cl2NO4/c1-9(14(20)21-2)17(13(19)7-15)8-12(18)10-4-3-5-11(16)6-10/h3-6,9,12,18H,7-8H2,1-2H3/t9-,12+/m1/s1
InChIKeyDESXRJBAPRAVLA-SKDRFNHKSA-N
XLogP2.00
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-cyclopropylamino]-2-methylpropanoate
CID 111487699
methyl (2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propanoate
CID 139647161
methyl (3R)-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 15081586
1-(3-chlorophenyl)-2-methoxy-2-oxoethanediazonium
CID 175456753
[2-(3-chlorophenyl)-2-hydroxyethyl] N,N-di(propan-2-yl)carbamate
CID 102598448
1-[1-(butylcarbamoyloxy)ethyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl N-butylcarbamate
CID 67925598
methyl 2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(cyanomethyl)amino]acetate
CID 111757433
methyl 2-(3-chlorophenyl)-2-(2-methylpropylamino)acetate
CID 54894670
ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]propanoate
CID 62979536
ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396786
(1R)-2-chloro-1-(3-chlorophenyl)ethanol
CID 10375278
2-amino-1-(3-chlorophenyl)ethanol;carbonic acid
CID 67865938

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-chloroacetyl)-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[(2-chloroacetyl)-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propanoate (CID 139647175) is methyl (2R)-2-[(2-chloroacetyl)-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[(2-chloroacetyl)-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[(2-chloroacetyl)-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propanoate is COC(=O)[C@@H](C)N(C[C@H](O)c1cccc(Cl)c1)C(=O)CCl.
What is the InChIKey of methyl (2R)-2-[(2-chloroacetyl)-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propanoate?
The InChIKey is DESXRJBAPRAVLA-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H17Cl2NO4/c1-9(14(20)21-2)17(13(19)7-15)8-12(18)10-4-3-5-11(16)6-10/h3-6,9,12,18H,7-8H2,1-2H3/t9-,12+/m1/s1.
What are the key properties of methyl (2R)-2-[(2-chloroacetyl)-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propanoate?
methyl (2R)-2-[(2-chloroacetyl)-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propanoate has a molecular weight of 334.20 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-chloroacetyl)-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propanoate is sourced from PubChem (CID 139647175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).