[(2R)-1-chloro-3-methyl-1-oxobutan-2-yl] carbamate

C6H10ClNO3 — CID 175483602

IUPAC[(2R)-1-chloro-3-methyl-1-oxobutan-2-yl] carbamate
SMILESCC(C)[C@@H](OC(N)=O)C(=O)Cl
InChIInChI=1S/C6H10ClNO3/c1-3(2)4(5(7)9)11-6(8)10/h3-4H,1-2H3,(H2,8,10)/t4-/m1/s1
InChIKeyPCVLYHJPKWIADX-SCSAIBSYSA-N
MW179.60 g/mol
LogP0.87
Rot. Bonds3

About [(2R)-1-chloro-3-methyl-1-oxobutan-2-yl] carbamate

[(2R)-1-chloro-3-methyl-1-oxobutan-2-yl] carbamate (PubChem CID 175483602) has the molecular formula C6H10ClNO3 and a molecular weight of 179.60 g/mol. Its IUPAC name is [(2R)-1-chloro-3-methyl-1-oxobutan-2-yl] carbamate.

Molecular Properties

Compound Name[(2R)-1-chloro-3-methyl-1-oxobutan-2-yl] carbamate
PubChem CID175483602
Molecular FormulaC6H10ClNO3
Molecular Weight179.60 g/mol
Exact Mass179.03
IUPAC Name[(2R)-1-chloro-3-methyl-1-oxobutan-2-yl] carbamate
SMILESCC(C)[C@@H](OC(N)=O)C(=O)Cl
InChIInChI=1S/C6H10ClNO3/c1-3(2)4(5(7)9)11-6(8)10/h3-4H,1-2H3,(H2,8,10)/t4-/m1/s1
InChIKeyPCVLYHJPKWIADX-SCSAIBSYSA-N
XLogP0.87
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.60
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-chloro-3-methyl-1-oxobutan-2-yl] carbamate?
The IUPAC name of [(2R)-1-chloro-3-methyl-1-oxobutan-2-yl] carbamate (CID 175483602) is [(2R)-1-chloro-3-methyl-1-oxobutan-2-yl] carbamate.
What is the SMILES notation for [(2R)-1-chloro-3-methyl-1-oxobutan-2-yl] carbamate?
The canonical SMILES for [(2R)-1-chloro-3-methyl-1-oxobutan-2-yl] carbamate is CC(C)[C@@H](OC(N)=O)C(=O)Cl.
What is the InChIKey of [(2R)-1-chloro-3-methyl-1-oxobutan-2-yl] carbamate?
The InChIKey is PCVLYHJPKWIADX-SCSAIBSYSA-N. The full InChI is InChI=1S/C6H10ClNO3/c1-3(2)4(5(7)9)11-6(8)10/h3-4H,1-2H3,(H2,8,10)/t4-/m1/s1.
What are the key properties of [(2R)-1-chloro-3-methyl-1-oxobutan-2-yl] carbamate?
[(2R)-1-chloro-3-methyl-1-oxobutan-2-yl] carbamate has a molecular weight of 179.60 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-chloro-3-methyl-1-oxobutan-2-yl] carbamate is sourced from PubChem (CID 175483602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).