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

C19H24ClNO3 — CID 11960999

IUPACtert-butyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(O)(C#Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C19H24ClNO3/c1-18(2,3)24-17(22)21-16-8-11-19(23,12-9-16)10-7-14-5-4-6-15(20)13-14/h4-6,13,16,23H,8-9,11-12H2,1-3H3,(H,21,22)
InChIKeyHJVQHZMSKMYBIT-UHFFFAOYSA-N
MW349.86 g/mol
LogP3.89
Rot. Bonds1

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

tert-butyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate (PubChem CID 11960999) has the molecular formula C19H24ClNO3 and a molecular weight of 349.86 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate
PubChem CID11960999
Molecular FormulaC19H24ClNO3
Molecular Weight349.86 g/mol
Exact Mass349.14
IUPAC Nametert-butyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(O)(C#Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C19H24ClNO3/c1-18(2,3)24-17(22)21-16-8-11-19(23,12-9-16)10-7-14-5-4-6-15(20)13-14/h4-6,13,16,23H,8-9,11-12H2,1-3H3,(H,21,22)
InChIKeyHJVQHZMSKMYBIT-UHFFFAOYSA-N
XLogP3.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate
CID 11961000
tert-butyl N-[4-[(3-chlorophenyl)methylamino]cyclohexyl]carbamate
CID 86277390
methyl 4-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidine-1-carbonyl]cyclohexane-1-carboxylate
CID 69323149
(5-methylpyrazin-2-yl) N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
CID 68619248
tert-butyl N-(4-hydroxy-4-phenylcyclohexyl)carbamate
CID 142554256
(2R)-3-(3-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoic acid
CID 91616065
tert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75993992
1,2-oxazol-5-yl N-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
CID 68618684
tert-butyl N-[[1-(3-chlorophenyl)-4-(3-chloropropanoylamino)cyclohexyl]methyl]carbamate
CID 89367785
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-methylbenzamide
CID 11960231
tert-butyl N-[3-hydroxy-3-[3-[2-(1-hydroxycyclobutyl)ethynyl]phenyl]propyl]carbamate
CID 66629363
4-[2-(3-chlorophenyl)ethynyl]piperidin-4-ol
CID 59830226

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate (CID 11960999) is tert-butyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(O)(C#Cc2cccc(Cl)c2)CC1.
What is the InChIKey of tert-butyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate?
The InChIKey is HJVQHZMSKMYBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO3/c1-18(2,3)24-17(22)21-16-8-11-19(23,12-9-16)10-7-14-5-4-6-15(20)13-14/h4-6,13,16,23H,8-9,11-12H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate?
tert-butyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate has a molecular weight of 349.86 g/mol, XLogP of 3.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate is sourced from PubChem (CID 11960999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).