methyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate

C9H16ClNO3 — CID 104700904

IUPACmethyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate
SMILESCCC(C)N(CC(=O)CCl)C(=O)OC
InChIInChI=1S/C9H16ClNO3/c1-4-7(2)11(9(13)14-3)6-8(12)5-10/h7H,4-6H2,1-3H3
InChIKeyCCCNQLZCNWNAAN-UHFFFAOYSA-N
MW221.68 g/mol
LogP1.66
Rot. Bonds5

About methyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate

methyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate (PubChem CID 104700904) has the molecular formula C9H16ClNO3 and a molecular weight of 221.68 g/mol. Its IUPAC name is methyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate.

Molecular Properties

Compound Namemethyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate
PubChem CID104700904
Molecular FormulaC9H16ClNO3
Molecular Weight221.68 g/mol
Exact Mass221.08
IUPAC Namemethyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate
SMILESCCC(C)N(CC(=O)CCl)C(=O)OC
InChIInChI=1S/C9H16ClNO3/c1-4-7(2)11(9(13)14-3)6-8(12)5-10/h7H,4-6H2,1-3H3
InChIKeyCCCNQLZCNWNAAN-UHFFFAOYSA-N
XLogP1.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.68
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate?
The IUPAC name of methyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate (CID 104700904) is methyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate.
What is the SMILES notation for methyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate?
The canonical SMILES for methyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate is CCC(C)N(CC(=O)CCl)C(=O)OC.
What is the InChIKey of methyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate?
The InChIKey is CCCNQLZCNWNAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO3/c1-4-7(2)11(9(13)14-3)6-8(12)5-10/h7H,4-6H2,1-3H3.
What are the key properties of methyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate?
methyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate has a molecular weight of 221.68 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate is sourced from PubChem (CID 104700904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).