ethyl N-[1-(2-chlorophenyl)-2,2-dimethyl-3-oxopropyl]carbamate

C14H18ClNO3 — CID 10334039

IUPACethyl N-[1-(2-chlorophenyl)-2,2-dimethyl-3-oxopropyl]carbamate
SMILESCCOC(=O)NC(c1ccccc1Cl)C(C)(C)C=O
InChIInChI=1S/C14H18ClNO3/c1-4-19-13(18)16-12(14(2,3)9-17)10-7-5-6-8-11(10)15/h5-9,12H,4H2,1-3H3,(H,16,18)
InChIKeyWSWJXGXAYUGRSS-UHFFFAOYSA-N
MW283.76 g/mol
LogP3.35
Rot. Bonds5

About ethyl N-[1-(2-chlorophenyl)-2,2-dimethyl-3-oxopropyl]carbamate

ethyl N-[1-(2-chlorophenyl)-2,2-dimethyl-3-oxopropyl]carbamate (PubChem CID 10334039) has the molecular formula C14H18ClNO3 and a molecular weight of 283.76 g/mol. Its IUPAC name is ethyl N-[1-(2-chlorophenyl)-2,2-dimethyl-3-oxopropyl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-(2-chlorophenyl)-2,2-dimethyl-3-oxopropyl]carbamate
PubChem CID10334039
Molecular FormulaC14H18ClNO3
Molecular Weight283.76 g/mol
Exact Mass283.10
IUPAC Nameethyl N-[1-(2-chlorophenyl)-2,2-dimethyl-3-oxopropyl]carbamate
SMILESCCOC(=O)NC(c1ccccc1Cl)C(C)(C)C=O
InChIInChI=1S/C14H18ClNO3/c1-4-19-13(18)16-12(14(2,3)9-17)10-7-5-6-8-11(10)15/h5-9,12H,4H2,1-3H3,(H,16,18)
InChIKeyWSWJXGXAYUGRSS-UHFFFAOYSA-N
XLogP3.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-(2-chlorophenyl)-2,2-dimethyl-3-oxopropyl]carbamate?
The IUPAC name of ethyl N-[1-(2-chlorophenyl)-2,2-dimethyl-3-oxopropyl]carbamate (CID 10334039) is ethyl N-[1-(2-chlorophenyl)-2,2-dimethyl-3-oxopropyl]carbamate.
What is the SMILES notation for ethyl N-[1-(2-chlorophenyl)-2,2-dimethyl-3-oxopropyl]carbamate?
The canonical SMILES for ethyl N-[1-(2-chlorophenyl)-2,2-dimethyl-3-oxopropyl]carbamate is CCOC(=O)NC(c1ccccc1Cl)C(C)(C)C=O.
What is the InChIKey of ethyl N-[1-(2-chlorophenyl)-2,2-dimethyl-3-oxopropyl]carbamate?
The InChIKey is WSWJXGXAYUGRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-4-19-13(18)16-12(14(2,3)9-17)10-7-5-6-8-11(10)15/h5-9,12H,4H2,1-3H3,(H,16,18).
What are the key properties of ethyl N-[1-(2-chlorophenyl)-2,2-dimethyl-3-oxopropyl]carbamate?
ethyl N-[1-(2-chlorophenyl)-2,2-dimethyl-3-oxopropyl]carbamate has a molecular weight of 283.76 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(2-chlorophenyl)-2,2-dimethyl-3-oxopropyl]carbamate is sourced from PubChem (CID 10334039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).