ethyl N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate

C18H23NO3 — CID 25257612

IUPACethyl N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate
SMILESCCOC(=O)N[C@H]1CCC[C@](O)(C#Cc2cccc(C)c2)C1
InChIInChI=1S/C18H23NO3/c1-3-22-17(20)19-16-8-5-10-18(21,13-16)11-9-15-7-4-6-14(2)12-15/h4,6-7,12,16,21H,3,5,8,10,13H2,1-2H3,(H,19,20)/t16-,18-/m0/s1
InChIKeyOLWRARXBPQTFTR-WMZOPIPTSA-N
MW301.39 g/mol
LogP2.77
Rot. Bonds2

About ethyl N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate

ethyl N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate (PubChem CID 25257612) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is ethyl N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate
PubChem CID25257612
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nameethyl N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate
SMILESCCOC(=O)N[C@H]1CCC[C@](O)(C#Cc2cccc(C)c2)C1
InChIInChI=1S/C18H23NO3/c1-3-22-17(20)19-16-8-5-10-18(21,13-16)11-9-15-7-4-6-14(2)12-15/h4,6-7,12,16,21H,3,5,8,10,13H2,1-2H3,(H,19,20)/t16-,18-/m0/s1
InChIKeyOLWRARXBPQTFTR-WMZOPIPTSA-N
XLogP2.77
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]acetamide
CID 25257609
N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]oxolane-3-carboxamide
CID 90747564
methyl N-ethyl-N-[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate
CID 142673580
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-methylbenzamide
CID 11960231
(5-methylpyrazin-2-yl) N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
CID 68619248
1,3-benzodioxol-2-yl N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
CID 68618718
N-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide
CID 66869412
1,2-oxazol-5-yl N-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
CID 68618684
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-methylpyridine-3-carboxamide
CID 66869418
N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-(dimethylamino)benzamide
CID 90769703
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 142763691
N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-fluorobenzamide
CID 91256889

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate?
The IUPAC name of ethyl N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate (CID 25257612) is ethyl N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate.
What is the SMILES notation for ethyl N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate?
The canonical SMILES for ethyl N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate is CCOC(=O)N[C@H]1CCC[C@](O)(C#Cc2cccc(C)c2)C1.
What is the InChIKey of ethyl N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate?
The InChIKey is OLWRARXBPQTFTR-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H23NO3/c1-3-22-17(20)19-16-8-5-10-18(21,13-16)11-9-15-7-4-6-14(2)12-15/h4,6-7,12,16,21H,3,5,8,10,13H2,1-2H3,(H,19,20)/t16-,18-/m0/s1.
What are the key properties of ethyl N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate?
ethyl N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate has a molecular weight of 301.39 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate is sourced from PubChem (CID 25257612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).