chloromethyl 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C11H21ClN2O4 — CID 165439685

IUPACchloromethyl 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCN(C)CC(NC(=O)OC(C)(C)C)C(=O)OCCl
InChIInChI=1S/C11H21ClN2O4/c1-11(2,3)18-10(16)13-8(6-14(4)5)9(15)17-7-12/h8H,6-7H2,1-5H3,(H,13,16)
InChIKeyFWBPUFXHJLWHMH-UHFFFAOYSA-N
MW280.75 g/mol
LogP1.18
Rot. Bonds5

About chloromethyl 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

chloromethyl 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 165439685) has the molecular formula C11H21ClN2O4 and a molecular weight of 280.75 g/mol. Its IUPAC name is chloromethyl 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namechloromethyl 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID165439685
Molecular FormulaC11H21ClN2O4
Molecular Weight280.75 g/mol
Exact Mass280.12
IUPAC Namechloromethyl 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCN(C)CC(NC(=O)OC(C)(C)C)C(=O)OCCl
InChIInChI=1S/C11H21ClN2O4/c1-11(2,3)18-10(16)13-8(6-14(4)5)9(15)17-7-12/h8H,6-7H2,1-5H3,(H,13,16)
InChIKeyFWBPUFXHJLWHMH-UHFFFAOYSA-N
XLogP1.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 51.18
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

chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 165439278
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 165438741
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoate
CID 165439209
methyl (2S)-3-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54302944
chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 18629485
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
[(2-methylpropan-2-yl)oxycarbonylamino] (2R)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10893135
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
CID 165439016
chloromethyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 165453689
tert-butyl N-(1,2-dichloroethyl)carbamate
CID 174868050
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-pyrazol-5-yl)propanoate
CID 165439876
tert-butyl N-[1-(dimethylamino)-3-(methylamino)-1-oxopropan-2-yl]carbamate
CID 87125447

Frequently Asked Questions

What is the IUPAC name of chloromethyl 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of chloromethyl 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 165439685) is chloromethyl 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for chloromethyl 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for chloromethyl 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CN(C)CC(NC(=O)OC(C)(C)C)C(=O)OCCl.
What is the InChIKey of chloromethyl 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is FWBPUFXHJLWHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClN2O4/c1-11(2,3)18-10(16)13-8(6-14(4)5)9(15)17-7-12/h8H,6-7H2,1-5H3,(H,13,16).
What are the key properties of chloromethyl 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
chloromethyl 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 280.75 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 165439685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).