chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C11H20ClNO4 — CID 18629485

IUPACchloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)OCCl
InChIInChI=1S/C11H20ClNO4/c1-7(2)8(9(14)16-6-12)13-10(15)17-11(3,4)5/h7-8H,6H2,1-5H3,(H,13,15)
InChIKeyNHUFQUUQDKNIOP-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.28
Rot. Bonds4

About chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 18629485) has the molecular formula C11H20ClNO4 and a molecular weight of 265.74 g/mol. Its IUPAC name is chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namechloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID18629485
Molecular FormulaC11H20ClNO4
Molecular Weight265.74 g/mol
Exact Mass265.11
IUPAC Namechloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)OCCl
InChIInChI=1S/C11H20ClNO4/c1-7(2)8(9(14)16-6-12)13-10(15)17-11(3,4)5/h7-8H,6H2,1-5H3,(H,13,15)
InChIKeyNHUFQUUQDKNIOP-UHFFFAOYSA-N
XLogP2.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.28
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

chloromethyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 165453689
methylsulfanylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 132534782
tert-butyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 11367915
pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90819509
tri(propan-2-yl)silyloxymethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 71472771
2,3-bis[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy]propanoic acid
CID 54479661
2-(1-chloroethoxycarbonyloxy)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 172701864
tert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate
CID 58418547
tert-butyl N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamate;ethane
CID 143423917
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 165439278
tert-butyl (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylbutanoate
CID 146161325
ethyl (2R,3S)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129463292

Frequently Asked Questions

What is the IUPAC name of chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 18629485) is chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)OCCl.
What is the InChIKey of chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is NHUFQUUQDKNIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO4/c1-7(2)8(9(14)16-6-12)13-10(15)17-11(3,4)5/h7-8H,6H2,1-5H3,(H,13,15).
What are the key properties of chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 265.74 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 18629485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).