(1-chloro-3,3-dimethylbutan-2-yl) carbamate

C7H14ClNO2 — CID 54122830

IUPAC(1-chloro-3,3-dimethylbutan-2-yl) carbamate
SMILESCC(C)(C)C(CCl)OC(N)=O
InChIInChI=1S/C7H14ClNO2/c1-7(2,3)5(4-8)11-6(9)10/h5H,4H2,1-3H3,(H2,9,10)
InChIKeyNOXPYOZELACNDC-UHFFFAOYSA-N
MW179.65 g/mol
LogP1.74
Rot. Bonds2

About (1-chloro-3,3-dimethylbutan-2-yl) carbamate

(1-chloro-3,3-dimethylbutan-2-yl) carbamate (PubChem CID 54122830) has the molecular formula C7H14ClNO2 and a molecular weight of 179.65 g/mol. Its IUPAC name is (1-chloro-3,3-dimethylbutan-2-yl) carbamate.

Molecular Properties

Compound Name(1-chloro-3,3-dimethylbutan-2-yl) carbamate
PubChem CID54122830
Molecular FormulaC7H14ClNO2
Molecular Weight179.65 g/mol
Exact Mass179.07
IUPAC Name(1-chloro-3,3-dimethylbutan-2-yl) carbamate
SMILESCC(C)(C)C(CCl)OC(N)=O
InChIInChI=1S/C7H14ClNO2/c1-7(2,3)5(4-8)11-6(9)10/h5H,4H2,1-3H3,(H2,9,10)
InChIKeyNOXPYOZELACNDC-UHFFFAOYSA-N
XLogP1.74
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.65
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-chloro-3,3-dimethylbutan-2-yl] 2-chloroacetate
CID 10976792
(5-amino-2,2,5-trimethylhexan-3-yl) carbamate
CID 150297531
(1-amino-4,4-dimethylpentan-3-yl) carbamate;hydrochloride
CID 140664667
(1-cyano-3,3-dimethylbutan-2-yl) carbamate
CID 89240462
2,2-dimethylheptan-3-yl carbamate
CID 175434709
[1-[2-(2-aminoethoxy)ethoxy]-3,3-dimethylbutan-2-yl] carbamate
CID 175096885
[1-(4-aminophenyl)-3,3-dimethylbutan-2-yl] carbamate
CID 67217930
[(2S)-3-tert-butyl-3-carbamoyloxy-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate
CID 91312567
2,2-dichloropropyl carbamate
CID 146611343
[1-(4-aminophenoxy)-4,4-dimethylpentan-3-yl] carbamate
CID 129110948
[(4R)-4-amino-2,2-dimethylpentan-3-yl] carbamate
CID 87581677
(1-carbamoyloxy-3-hydroxy-2,2-dimethylpropyl) carbamate
CID 161039387

Frequently Asked Questions

What is the IUPAC name of (1-chloro-3,3-dimethylbutan-2-yl) carbamate?
The IUPAC name of (1-chloro-3,3-dimethylbutan-2-yl) carbamate (CID 54122830) is (1-chloro-3,3-dimethylbutan-2-yl) carbamate.
What is the SMILES notation for (1-chloro-3,3-dimethylbutan-2-yl) carbamate?
The canonical SMILES for (1-chloro-3,3-dimethylbutan-2-yl) carbamate is CC(C)(C)C(CCl)OC(N)=O.
What is the InChIKey of (1-chloro-3,3-dimethylbutan-2-yl) carbamate?
The InChIKey is NOXPYOZELACNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClNO2/c1-7(2,3)5(4-8)11-6(9)10/h5H,4H2,1-3H3,(H2,9,10).
What are the key properties of (1-chloro-3,3-dimethylbutan-2-yl) carbamate?
(1-chloro-3,3-dimethylbutan-2-yl) carbamate has a molecular weight of 179.65 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-3,3-dimethylbutan-2-yl) carbamate is sourced from PubChem (CID 54122830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).