methyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate

C16H18ClNO3 — CID 11961000

IUPACmethyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate
SMILESCOC(=O)NC1CCC(O)(C#Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C16H18ClNO3/c1-21-15(19)18-14-6-9-16(20,10-7-14)8-5-12-3-2-4-13(17)11-12/h2-4,11,14,20H,6-7,9-10H2,1H3,(H,18,19)
InChIKeyPCPWOISXIWRRJO-UHFFFAOYSA-N
MW307.78 g/mol
LogP2.72
Rot. Bonds1

About methyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate

methyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate (PubChem CID 11961000) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is methyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate
PubChem CID11961000
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Namemethyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate
SMILESCOC(=O)NC1CCC(O)(C#Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C16H18ClNO3/c1-21-15(19)18-14-6-9-16(20,10-7-14)8-5-12-3-2-4-13(17)11-12/h2-4,11,14,20H,6-7,9-10H2,1H3,(H,18,19)
InChIKeyPCPWOISXIWRRJO-UHFFFAOYSA-N
XLogP2.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate?
The IUPAC name of methyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate (CID 11961000) is methyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate?
The canonical SMILES for methyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate is COC(=O)NC1CCC(O)(C#Cc2cccc(Cl)c2)CC1.
What is the InChIKey of methyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate?
The InChIKey is PCPWOISXIWRRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-21-15(19)18-14-6-9-16(20,10-7-14)8-5-12-3-2-4-13(17)11-12/h2-4,11,14,20H,6-7,9-10H2,1H3,(H,18,19).
What are the key properties of methyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate?
methyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate has a molecular weight of 307.78 g/mol, XLogP of 2.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate is sourced from PubChem (CID 11961000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).