tert-butyl N-[[1-(3-chlorophenyl)-4-hydroxycyclohexyl]methyl]carbamate

C18H26ClNO3 — CID 69042222

IUPACtert-butyl N-[[1-(3-chlorophenyl)-4-hydroxycyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(c2cccc(Cl)c2)CCC(O)CC1
InChIInChI=1S/C18H26ClNO3/c1-17(2,3)23-16(22)20-12-18(9-7-15(21)8-10-18)13-5-4-6-14(19)11-13/h4-6,11,15,21H,7-10,12H2,1-3H3,(H,20,22)
InChIKeyNEPGKFMZSRQKCE-UHFFFAOYSA-N
MW339.86 g/mol
LogP4.04
Rot. Bonds3

About tert-butyl N-[[1-(3-chlorophenyl)-4-hydroxycyclohexyl]methyl]carbamate

tert-butyl N-[[1-(3-chlorophenyl)-4-hydroxycyclohexyl]methyl]carbamate (PubChem CID 69042222) has the molecular formula C18H26ClNO3 and a molecular weight of 339.86 g/mol. Its IUPAC name is tert-butyl N-[[1-(3-chlorophenyl)-4-hydroxycyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(3-chlorophenyl)-4-hydroxycyclohexyl]methyl]carbamate
PubChem CID69042222
Molecular FormulaC18H26ClNO3
Molecular Weight339.86 g/mol
Exact Mass339.16
IUPAC Nametert-butyl N-[[1-(3-chlorophenyl)-4-hydroxycyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(c2cccc(Cl)c2)CCC(O)CC1
InChIInChI=1S/C18H26ClNO3/c1-17(2,3)23-16(22)20-12-18(9-7-15(21)8-10-18)13-5-4-6-14(19)11-13/h4-6,11,15,21H,7-10,12H2,1-3H3,(H,20,22)
InChIKeyNEPGKFMZSRQKCE-UHFFFAOYSA-N
XLogP4.04
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.86
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(3-chlorophenyl)-4-hydroxycyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(3-chlorophenyl)-4-hydroxycyclohexyl]methyl]carbamate (CID 69042222) is tert-butyl N-[[1-(3-chlorophenyl)-4-hydroxycyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(3-chlorophenyl)-4-hydroxycyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(3-chlorophenyl)-4-hydroxycyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(c2cccc(Cl)c2)CCC(O)CC1.
What is the InChIKey of tert-butyl N-[[1-(3-chlorophenyl)-4-hydroxycyclohexyl]methyl]carbamate?
The InChIKey is NEPGKFMZSRQKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO3/c1-17(2,3)23-16(22)20-12-18(9-7-15(21)8-10-18)13-5-4-6-14(19)11-13/h4-6,11,15,21H,7-10,12H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[[1-(3-chlorophenyl)-4-hydroxycyclohexyl]methyl]carbamate?
tert-butyl N-[[1-(3-chlorophenyl)-4-hydroxycyclohexyl]methyl]carbamate has a molecular weight of 339.86 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(3-chlorophenyl)-4-hydroxycyclohexyl]methyl]carbamate is sourced from PubChem (CID 69042222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).