ethyl N-[1-(3-chloro-2-oxopropyl)cyclohexyl]carbamate

C12H20ClNO3 — CID 104701425

IUPACethyl N-[1-(3-chloro-2-oxopropyl)cyclohexyl]carbamate
SMILESCCOC(=O)NC1(CC(=O)CCl)CCCCC1
InChIInChI=1S/C12H20ClNO3/c1-2-17-11(16)14-12(8-10(15)9-13)6-4-3-5-7-12/h2-9H2,1H3,(H,14,16)
InChIKeyISZCCUWFOYEKHZ-UHFFFAOYSA-N
MW261.75 g/mol
LogP2.63
Rot. Bonds5

About ethyl N-[1-(3-chloro-2-oxopropyl)cyclohexyl]carbamate

ethyl N-[1-(3-chloro-2-oxopropyl)cyclohexyl]carbamate (PubChem CID 104701425) has the molecular formula C12H20ClNO3 and a molecular weight of 261.75 g/mol. Its IUPAC name is ethyl N-[1-(3-chloro-2-oxopropyl)cyclohexyl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-(3-chloro-2-oxopropyl)cyclohexyl]carbamate
PubChem CID104701425
Molecular FormulaC12H20ClNO3
Molecular Weight261.75 g/mol
Exact Mass261.11
IUPAC Nameethyl N-[1-(3-chloro-2-oxopropyl)cyclohexyl]carbamate
SMILESCCOC(=O)NC1(CC(=O)CCl)CCCCC1
InChIInChI=1S/C12H20ClNO3/c1-2-17-11(16)14-12(8-10(15)9-13)6-4-3-5-7-12/h2-9H2,1H3,(H,14,16)
InChIKeyISZCCUWFOYEKHZ-UHFFFAOYSA-N
XLogP2.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(ethoxycarbonylamino)cyclobutyl]acetic acid
CID 79845201
1-(ethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 24699851
ethyl N-[[1-(chloromethyl)cyclohexyl]sulfamoyl]carbamate
CID 114466410
ethyl 2-[1-(propylamino)cyclohexyl]acetate
CID 65235367
methyl N-[1-(aminomethyl)cyclohexyl]carbamate
CID 63765596
2-chloro-N-(1-ethylcyclohexyl)acetamide
CID 58186241
2-[1-(ethoxycarbonylsulfamoylamino)cyclopentyl]acetic acid
CID 114462754
1-ethoxy-3-[1-(methylamino)cyclohexyl]propan-2-one
CID 116575344
2-[1-(2,2,2-trifluoroethoxycarbonylamino)cyclohexyl]acetic acid
CID 64673107
benzyl (2S)-1-[2-[1-(ethoxycarbonylamino)cyclohexyl]acetyl]pyrrolidine-2-carboxylate
CID 91337893
ethyl N-(ethoxycarbonylamino)-N-(1-methylcyclohexyl)carbamate
CID 71507095
1-[(ethoxycarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 115435935

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-(3-chloro-2-oxopropyl)cyclohexyl]carbamate?
The IUPAC name of ethyl N-[1-(3-chloro-2-oxopropyl)cyclohexyl]carbamate (CID 104701425) is ethyl N-[1-(3-chloro-2-oxopropyl)cyclohexyl]carbamate.
What is the SMILES notation for ethyl N-[1-(3-chloro-2-oxopropyl)cyclohexyl]carbamate?
The canonical SMILES for ethyl N-[1-(3-chloro-2-oxopropyl)cyclohexyl]carbamate is CCOC(=O)NC1(CC(=O)CCl)CCCCC1.
What is the InChIKey of ethyl N-[1-(3-chloro-2-oxopropyl)cyclohexyl]carbamate?
The InChIKey is ISZCCUWFOYEKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO3/c1-2-17-11(16)14-12(8-10(15)9-13)6-4-3-5-7-12/h2-9H2,1H3,(H,14,16).
What are the key properties of ethyl N-[1-(3-chloro-2-oxopropyl)cyclohexyl]carbamate?
ethyl N-[1-(3-chloro-2-oxopropyl)cyclohexyl]carbamate has a molecular weight of 261.75 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(3-chloro-2-oxopropyl)cyclohexyl]carbamate is sourced from PubChem (CID 104701425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).