tert-butyl N-[4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexyl]carbamate

C18H25ClFNO3 — CID 58957338

IUPACtert-butyl N-[4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(O)(Cc2cc(Cl)ccc2F)CC1
InChIInChI=1S/C18H25ClFNO3/c1-17(2,3)24-16(22)21-14-6-8-18(23,9-7-14)11-12-10-13(19)4-5-15(12)20/h4-5,10,14,23H,6-9,11H2,1-3H3,(H,21,22)
InChIKeyOIZBYFKCLMPAPW-UHFFFAOYSA-N
MW357.85 g/mol
LogP4.22
Rot. Bonds3

About tert-butyl N-[4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexyl]carbamate

tert-butyl N-[4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexyl]carbamate (PubChem CID 58957338) has the molecular formula C18H25ClFNO3 and a molecular weight of 357.85 g/mol. Its IUPAC name is tert-butyl N-[4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexyl]carbamate
PubChem CID58957338
Molecular FormulaC18H25ClFNO3
Molecular Weight357.85 g/mol
Exact Mass357.15
IUPAC Nametert-butyl N-[4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(O)(Cc2cc(Cl)ccc2F)CC1
InChIInChI=1S/C18H25ClFNO3/c1-17(2,3)24-16(22)21-14-6-8-18(23,9-7-14)11-12-10-13(19)4-5-15(12)20/h4-5,10,14,23H,6-9,11H2,1-3H3,(H,21,22)
InChIKeyOIZBYFKCLMPAPW-UHFFFAOYSA-N
XLogP4.22
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexyl]carbamate (CID 58957338) is tert-butyl N-[4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(O)(Cc2cc(Cl)ccc2F)CC1.
What is the InChIKey of tert-butyl N-[4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexyl]carbamate?
The InChIKey is OIZBYFKCLMPAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFNO3/c1-17(2,3)24-16(22)21-14-6-8-18(23,9-7-14)11-12-10-13(19)4-5-15(12)20/h4-5,10,14,23H,6-9,11H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexyl]carbamate?
tert-butyl N-[4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexyl]carbamate has a molecular weight of 357.85 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxycyclohexyl]carbamate is sourced from PubChem (CID 58957338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).