methyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate

C15H18ClNO5 — CID 52952228

IUPACmethyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNO5/c1-15(2,3)22-14(20)17-11(13(19)21-4)12(18)9-5-7-10(16)8-6-9/h5-8,11H,1-4H3,(H,17,20)
InChIKeyFJLOWQVPEWEQND-UHFFFAOYSA-N
MW327.76 g/mol
LogP2.59
Rot. Bonds4

About methyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate

methyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate (PubChem CID 52952228) has the molecular formula C15H18ClNO5 and a molecular weight of 327.76 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
PubChem CID52952228
Molecular FormulaC15H18ClNO5
Molecular Weight327.76 g/mol
Exact Mass327.09
IUPAC Namemethyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNO5/c1-15(2,3)22-14(20)17-11(13(19)21-4)12(18)9-5-7-10(16)8-6-9/h5-8,11H,1-4H3,(H,17,20)
InChIKeyFJLOWQVPEWEQND-UHFFFAOYSA-N
XLogP2.59
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylpropanoate
CID 101461044
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-(methylamino)ethyl]carbamate
CID 139315043
methyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate
CID 82479665
(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2R)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 159251854
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
CID 70105453
methyl 2-[[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 126652513
tert-butyl N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091062
tert-butyl N-[[amino-(4-chlorophenyl)methylidene]amino]carbamate
CID 57364795
5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 69069316
2-[(4-chlorobenzoyl)amino]-3-methoxy-3-oxopropanoate
CID 71330930
tert-butyl (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoate
CID 80703086

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate (CID 52952228) is methyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate is COC(=O)C(NC(=O)OC(C)(C)C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate?
The InChIKey is FJLOWQVPEWEQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO5/c1-15(2,3)22-14(20)17-11(13(19)21-4)12(18)9-5-7-10(16)8-6-9/h5-8,11H,1-4H3,(H,17,20).
What are the key properties of methyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate?
methyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate has a molecular weight of 327.76 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate is sourced from PubChem (CID 52952228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).