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

C10H18ClNO3 — CID 104700901

IUPACethyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate
SMILESCCOC(=O)N(CC(=O)CCl)C(C)CC
InChIInChI=1S/C10H18ClNO3/c1-4-8(3)12(7-9(13)6-11)10(14)15-5-2/h8H,4-7H2,1-3H3
InChIKeyCSIFCJKWOBDHLH-UHFFFAOYSA-N
MW235.71 g/mol
LogP2.05
Rot. Bonds6

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

ethyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate (PubChem CID 104700901) has the molecular formula C10H18ClNO3 and a molecular weight of 235.71 g/mol. Its IUPAC name is ethyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate.

Molecular Properties

Compound Nameethyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate
PubChem CID104700901
Molecular FormulaC10H18ClNO3
Molecular Weight235.71 g/mol
Exact Mass235.10
IUPAC Nameethyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate
SMILESCCOC(=O)N(CC(=O)CCl)C(C)CC
InChIInChI=1S/C10H18ClNO3/c1-4-8(3)12(7-9(13)6-11)10(14)15-5-2/h8H,4-7H2,1-3H3
InChIKeyCSIFCJKWOBDHLH-UHFFFAOYSA-N
XLogP2.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 52.05
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 ethyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate?
The IUPAC name of ethyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate (CID 104700901) is ethyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate.
What is the SMILES notation for ethyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate?
The canonical SMILES for ethyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate is CCOC(=O)N(CC(=O)CCl)C(C)CC.
What is the InChIKey of ethyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate?
The InChIKey is CSIFCJKWOBDHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO3/c1-4-8(3)12(7-9(13)6-11)10(14)15-5-2/h8H,4-7H2,1-3H3.
What are the key properties of ethyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate?
ethyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate has a molecular weight of 235.71 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-butan-2-yl-N-(3-chloro-2-oxopropyl)carbamate is sourced from PubChem (CID 104700901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).