tert-butyl N-(3-chloro-2-methylpropyl)carbamate

C9H18ClNO2 — CID 114302662

IUPACtert-butyl N-(3-chloro-2-methylpropyl)carbamate
SMILESCC(CCl)CNC(=O)OC(C)(C)C
InChIInChI=1S/C9H18ClNO2/c1-7(5-10)6-11-8(12)13-9(2,3)4/h7H,5-6H2,1-4H3,(H,11,12)
InChIKeyAZSHSNYYJAVIDC-UHFFFAOYSA-N
MW207.70 g/mol
LogP2.39
Rot. Bonds3

About tert-butyl N-(3-chloro-2-methylpropyl)carbamate

tert-butyl N-(3-chloro-2-methylpropyl)carbamate (PubChem CID 114302662) has the molecular formula C9H18ClNO2 and a molecular weight of 207.70 g/mol. Its IUPAC name is tert-butyl N-(3-chloro-2-methylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-chloro-2-methylpropyl)carbamate
PubChem CID114302662
Molecular FormulaC9H18ClNO2
Molecular Weight207.70 g/mol
Exact Mass207.10
IUPAC Nametert-butyl N-(3-chloro-2-methylpropyl)carbamate
SMILESCC(CCl)CNC(=O)OC(C)(C)C
InChIInChI=1S/C9H18ClNO2/c1-7(5-10)6-11-8(12)13-9(2,3)4/h7H,5-6H2,1-4H3,(H,11,12)
InChIKeyAZSHSNYYJAVIDC-UHFFFAOYSA-N
XLogP2.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-chloro-2-methylpropyl)carbamate?
The IUPAC name of tert-butyl N-(3-chloro-2-methylpropyl)carbamate (CID 114302662) is tert-butyl N-(3-chloro-2-methylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-chloro-2-methylpropyl)carbamate?
The canonical SMILES for tert-butyl N-(3-chloro-2-methylpropyl)carbamate is CC(CCl)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-chloro-2-methylpropyl)carbamate?
The InChIKey is AZSHSNYYJAVIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO2/c1-7(5-10)6-11-8(12)13-9(2,3)4/h7H,5-6H2,1-4H3,(H,11,12).
What are the key properties of tert-butyl N-(3-chloro-2-methylpropyl)carbamate?
tert-butyl N-(3-chloro-2-methylpropyl)carbamate has a molecular weight of 207.70 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-chloro-2-methylpropyl)carbamate is sourced from PubChem (CID 114302662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).