trans-(1R,2S)-5-methyl-N-[(3-phenyloxetan-3-yl)methyl]-2-propan-2-ylcyclohexane-1-carboxamide

C21H31NO2 — CID 164537895

IUPACtrans-(1R,2S)-5-methyl-N-[(3-phenyloxetan-3-yl)methyl]-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCC1CC[C@@H](C(C)C)[C@H](C(=O)NCC2(c3ccccc3)COC2)C1
InChIInChI=1S/C21H31NO2/c1-15(2)18-10-9-16(3)11-19(18)20(23)22-12-21(13-24-14-21)17-7-5-4-6-8-17/h4-8,15-16,18-19H,9-14H2,1-3H3,(H,22,23)/t16?,18-,19+/m0/s1
InChIKeyWUAJOIVNQBWOGO-NGFYBIIMSA-N
MW329.48 g/mol
LogP3.78
Rot. Bonds5

About trans-(1R,2S)-5-methyl-N-[(3-phenyloxetan-3-yl)methyl]-2-propan-2-ylcyclohexane-1-carboxamide

trans-(1R,2S)-5-methyl-N-[(3-phenyloxetan-3-yl)methyl]-2-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 164537895) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is trans-(1R,2S)-5-methyl-N-[(3-phenyloxetan-3-yl)methyl]-2-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-5-methyl-N-[(3-phenyloxetan-3-yl)methyl]-2-propan-2-ylcyclohexane-1-carboxamide
PubChem CID164537895
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Nametrans-(1R,2S)-5-methyl-N-[(3-phenyloxetan-3-yl)methyl]-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCC1CC[C@@H](C(C)C)[C@H](C(=O)NCC2(c3ccccc3)COC2)C1
InChIInChI=1S/C21H31NO2/c1-15(2)18-10-9-16(3)11-19(18)20(23)22-12-21(13-24-14-21)17-7-5-4-6-8-17/h4-8,15-16,18-19H,9-14H2,1-3H3,(H,22,23)/t16?,18-,19+/m0/s1
InChIKeyWUAJOIVNQBWOGO-NGFYBIIMSA-N
XLogP3.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze trans-(1R,2S)-5-methyl-N-[(3-phenyloxetan-3-yl)methyl]-2-propan-2-ylcyclohexane-1-carboxamide with MolForge

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Related Compounds

N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 21079958
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;ethane
CID 91604695
5-methyl-N-(2-phenylethyl)-2-propan-2-ylcyclohexane-1-carboxamide
CID 68625601
5-methyl-N-phenacyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 66831556
N-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 169225329
5-methyl-N'-phenyl-2-propan-2-ylcyclohexane-1-carbohydrazide
CID 175475904
(2S)-N-(2-acetamido-2-phenylethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 129070902
trans-(1R,2S)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 89464561
(1R,2S,5R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 7168187
(1R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 90384157
[1-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid
CID 126616754
N-[2-(2-bromophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 66831515

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-5-methyl-N-[(3-phenyloxetan-3-yl)methyl]-2-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-5-methyl-N-[(3-phenyloxetan-3-yl)methyl]-2-propan-2-ylcyclohexane-1-carboxamide (CID 164537895) is trans-(1R,2S)-5-methyl-N-[(3-phenyloxetan-3-yl)methyl]-2-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-5-methyl-N-[(3-phenyloxetan-3-yl)methyl]-2-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-5-methyl-N-[(3-phenyloxetan-3-yl)methyl]-2-propan-2-ylcyclohexane-1-carboxamide is CC1CC[C@@H](C(C)C)[C@H](C(=O)NCC2(c3ccccc3)COC2)C1.
What is the InChIKey of trans-(1R,2S)-5-methyl-N-[(3-phenyloxetan-3-yl)methyl]-2-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is WUAJOIVNQBWOGO-NGFYBIIMSA-N. The full InChI is InChI=1S/C21H31NO2/c1-15(2)18-10-9-16(3)11-19(18)20(23)22-12-21(13-24-14-21)17-7-5-4-6-8-17/h4-8,15-16,18-19H,9-14H2,1-3H3,(H,22,23)/t16?,18-,19+/m0/s1.
What are the key properties of trans-(1R,2S)-5-methyl-N-[(3-phenyloxetan-3-yl)methyl]-2-propan-2-ylcyclohexane-1-carboxamide?
trans-(1R,2S)-5-methyl-N-[(3-phenyloxetan-3-yl)methyl]-2-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 329.48 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-5-methyl-N-[(3-phenyloxetan-3-yl)methyl]-2-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 164537895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).