chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate

C11H18ClNO5 — CID 165439278

IUPACchloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
SMILESCC(=O)CC(NC(=O)OC(C)(C)C)C(=O)OCCl
InChIInChI=1S/C11H18ClNO5/c1-7(14)5-8(9(15)17-6-12)13-10(16)18-11(2,3)4/h8H,5-6H2,1-4H3,(H,13,16)
InChIKeyHIGVSRXYQSHXLI-UHFFFAOYSA-N
MW279.72 g/mol
LogP1.60
Rot. Bonds5

About chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate

chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate (PubChem CID 165439278) has the molecular formula C11H18ClNO5 and a molecular weight of 279.72 g/mol. Its IUPAC name is chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate.

Molecular Properties

Compound Namechloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
PubChem CID165439278
Molecular FormulaC11H18ClNO5
Molecular Weight279.72 g/mol
Exact Mass279.09
IUPAC Namechloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
SMILESCC(=O)CC(NC(=O)OC(C)(C)C)C(=O)OCCl
InChIInChI=1S/C11H18ClNO5/c1-7(14)5-8(9(15)17-6-12)13-10(16)18-11(2,3)4/h8H,5-6H2,1-4H3,(H,13,16)
InChIKeyHIGVSRXYQSHXLI-UHFFFAOYSA-N
XLogP1.60
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 165438741
chloromethyl 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 165439685
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoate
CID 165439209
(3S)-4-[[3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 175887824
chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 18629485
ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 140795894
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 101008019
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156
tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate
CID 7034344
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984

Frequently Asked Questions

What is the IUPAC name of chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
The IUPAC name of chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate (CID 165439278) is chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate.
What is the SMILES notation for chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
The canonical SMILES for chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate is CC(=O)CC(NC(=O)OC(C)(C)C)C(=O)OCCl.
What is the InChIKey of chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
The InChIKey is HIGVSRXYQSHXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNO5/c1-7(14)5-8(9(15)17-6-12)13-10(16)18-11(2,3)4/h8H,5-6H2,1-4H3,(H,13,16).
What are the key properties of chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate has a molecular weight of 279.72 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate is sourced from PubChem (CID 165439278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).