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

C20H25NO3 — CID 90747564

IUPACN-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]oxolane-3-carboxamide
SMILESCc1cccc(C#C[C@@]2(O)CCC[C@H](NC(=O)C3CCOC3)C2)c1
InChIInChI=1S/C20H25NO3/c1-15-4-2-5-16(12-15)7-10-20(23)9-3-6-18(13-20)21-19(22)17-8-11-24-14-17/h2,4-5,12,17-18,23H,3,6,8-9,11,13-14H2,1H3,(H,21,22)/t17?,18-,20-/m0/s1
InChIKeyYMUGMWCQFRGNBW-WSTRIDTPSA-N
MW327.42 g/mol
LogP2.17
Rot. Bonds2

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

N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]oxolane-3-carboxamide (PubChem CID 90747564) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]oxolane-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]oxolane-3-carboxamide
PubChem CID90747564
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC NameN-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]oxolane-3-carboxamide
SMILESCc1cccc(C#C[C@@]2(O)CCC[C@H](NC(=O)C3CCOC3)C2)c1
InChIInChI=1S/C20H25NO3/c1-15-4-2-5-16(12-15)7-10-20(23)9-3-6-18(13-20)21-19(22)17-8-11-24-14-17/h2,4-5,12,17-18,23H,3,6,8-9,11,13-14H2,1H3,(H,21,22)/t17?,18-,20-/m0/s1
InChIKeyYMUGMWCQFRGNBW-WSTRIDTPSA-N
XLogP2.17
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.17
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
ethyl N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate
CID 25257612
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-methylbenzamide
CID 11960231
1,3-benzodioxol-2-yl N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
CID 68618718
(5-methylpyrazin-2-yl) N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
CID 68619248
N-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide
CID 66869412
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]-2-methylpyridine-3-carboxamide
CID 66869418
1,2-oxazol-5-yl N-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
CID 68618684
N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-(dimethylamino)benzamide
CID 90769703
N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-fluorobenzamide
CID 91256889
[3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octan-8-yl]-pyrrolidin-1-ylmethanone
CID 71465975

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]oxolane-3-carboxamide?
The IUPAC name of N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]oxolane-3-carboxamide (CID 90747564) is N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]oxolane-3-carboxamide.
What is the SMILES notation for N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]oxolane-3-carboxamide?
The canonical SMILES for N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]oxolane-3-carboxamide is Cc1cccc(C#C[C@@]2(O)CCC[C@H](NC(=O)C3CCOC3)C2)c1.
What is the InChIKey of N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]oxolane-3-carboxamide?
The InChIKey is YMUGMWCQFRGNBW-WSTRIDTPSA-N. The full InChI is InChI=1S/C20H25NO3/c1-15-4-2-5-16(12-15)7-10-20(23)9-3-6-18(13-20)21-19(22)17-8-11-24-14-17/h2,4-5,12,17-18,23H,3,6,8-9,11,13-14H2,1H3,(H,21,22)/t17?,18-,20-/m0/s1.
What are the key properties of N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]oxolane-3-carboxamide?
N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]oxolane-3-carboxamide has a molecular weight of 327.42 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]oxolane-3-carboxamide is sourced from PubChem (CID 90747564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).