tert-butyl N-[3-[(2-chloroacetyl)-methylamino]-2,2-dimethylpropyl]carbamate

C13H25ClN2O3 — CID 135138778

IUPACtert-butyl N-[3-[(2-chloroacetyl)-methylamino]-2,2-dimethylpropyl]carbamate
SMILESCN(CC(C)(C)CNC(=O)OC(C)(C)C)C(=O)CCl
InChIInChI=1S/C13H25ClN2O3/c1-12(2,3)19-11(18)15-8-13(4,5)9-16(6)10(17)7-14/h7-9H2,1-6H3,(H,15,18)
InChIKeyFXWPGCGIWVKMHW-UHFFFAOYSA-N
MW292.81 g/mol
LogP2.23
Rot. Bonds5

About tert-butyl N-[3-[(2-chloroacetyl)-methylamino]-2,2-dimethylpropyl]carbamate

tert-butyl N-[3-[(2-chloroacetyl)-methylamino]-2,2-dimethylpropyl]carbamate (PubChem CID 135138778) has the molecular formula C13H25ClN2O3 and a molecular weight of 292.81 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-chloroacetyl)-methylamino]-2,2-dimethylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-chloroacetyl)-methylamino]-2,2-dimethylpropyl]carbamate
PubChem CID135138778
Molecular FormulaC13H25ClN2O3
Molecular Weight292.81 g/mol
Exact Mass292.16
IUPAC Nametert-butyl N-[3-[(2-chloroacetyl)-methylamino]-2,2-dimethylpropyl]carbamate
SMILESCN(CC(C)(C)CNC(=O)OC(C)(C)C)C(=O)CCl
InChIInChI=1S/C13H25ClN2O3/c1-12(2,3)19-11(18)15-8-13(4,5)9-16(6)10(17)7-14/h7-9H2,1-6H3,(H,15,18)
InChIKeyFXWPGCGIWVKMHW-UHFFFAOYSA-N
XLogP2.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(dimethylamino)-2,2-dimethylpropyl]carbamate
CID 65142819
tert-butyl N-[4-[[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-methylamino]-2,2-dimethylbutyl]carbamate
CID 139538581
tert-butyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 4114359
tert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate
CID 45092056
tert-butyl N-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]carbamate
CID 154779852
tert-butyl N-[3-(2-hydroxy-2-methylpropoxy)-2,2-dimethylpropyl]carbamate
CID 123711756
tert-butyl N-(3-ethylsulfanyl-2,2-dimethylpropyl)carbamate
CID 166127236
tert-butyl N-(2-ethyl-2-methylbutyl)carbamate
CID 90843997
tert-butyl N-[2-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]disulfanyl]propyl]carbamate
CID 140880756
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877
methyl N-[3-(methoxycarbonylamino)-2,2-dimethylpropyl]carbamate
CID 2165580
ethyl 2-[(2-chloroacetyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 10245600

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-chloroacetyl)-methylamino]-2,2-dimethylpropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-chloroacetyl)-methylamino]-2,2-dimethylpropyl]carbamate (CID 135138778) is tert-butyl N-[3-[(2-chloroacetyl)-methylamino]-2,2-dimethylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-chloroacetyl)-methylamino]-2,2-dimethylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-chloroacetyl)-methylamino]-2,2-dimethylpropyl]carbamate is CN(CC(C)(C)CNC(=O)OC(C)(C)C)C(=O)CCl.
What is the InChIKey of tert-butyl N-[3-[(2-chloroacetyl)-methylamino]-2,2-dimethylpropyl]carbamate?
The InChIKey is FXWPGCGIWVKMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClN2O3/c1-12(2,3)19-11(18)15-8-13(4,5)9-16(6)10(17)7-14/h7-9H2,1-6H3,(H,15,18).
What are the key properties of tert-butyl N-[3-[(2-chloroacetyl)-methylamino]-2,2-dimethylpropyl]carbamate?
tert-butyl N-[3-[(2-chloroacetyl)-methylamino]-2,2-dimethylpropyl]carbamate has a molecular weight of 292.81 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-chloroacetyl)-methylamino]-2,2-dimethylpropyl]carbamate is sourced from PubChem (CID 135138778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).