methyl 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C14H18ClNO4 — CID 67065142

IUPACmethyl 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO4/c1-14(2,3)20-13(18)16-11(12(17)19-4)9-5-7-10(15)8-6-9/h5-8,11H,1-4H3,(H,16,18)
InChIKeyHCZXBVJRVCEWCG-UHFFFAOYSA-N
MW299.75 g/mol
LogP3.08
Rot. Bonds3

About methyl 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

methyl 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 67065142) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID67065142
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Namemethyl 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO4/c1-14(2,3)20-13(18)16-11(12(17)19-4)9-5-7-10(15)8-6-9/h5-8,11H,1-4H3,(H,16,18)
InChIKeyHCZXBVJRVCEWCG-UHFFFAOYSA-N
XLogP3.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Valifenalate
CID 11338509
(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetic acid
CID 2755953
(2S)-2-(((tert-butoxy)carbonyl)amino)-2-phenylacetic acid
CID 11010409
N-Boc-4-chloro-D-phenylalanine
CID 7018791
2-(((Tert-butoxy)carbonyl)amino)-2-phenylacetic acid
CID 571805
tert-butyl (2R)-2-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 42628236
((S)-1-Formyl-pentyl)-carbamic acid 2-(4-chloro-phenyl)-1,1-dimethyl-ethyl ester
CID 44343007
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(4-chlorophenyl)acetate
CID 4279960
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 42628231
(2S)-2-(((tert-butoxy)carbonyl)amino)-2-(4-fluorophenyl)acetic acid
CID 2734497
(2S)-2-(((tert-butoxy)carbonyl)amino)-3-(3,4-dichlorophenyl)propanoic acid
CID 2734501
2-(((Tert-butoxy)carbonyl)amino)-2-(4-chlorophenyl)acetic acid
CID 2756781

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 67065142) is methyl 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is COC(=O)C(NC(=O)OC(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is HCZXBVJRVCEWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(18)16-11(12(17)19-4)9-5-7-10(15)8-6-9/h5-8,11H,1-4H3,(H,16,18).
What are the key properties of methyl 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
methyl 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 299.75 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 67065142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).