N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide

C18H31N3O3 — CID 94515009

IUPACN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1
InChIInChI=1S/C18H31N3O3/c1-13-5-3-6-15(14(13)2)19-18(23)21-10-8-20(9-11-21)17(22)16-7-4-12-24-16/h13-16H,3-12H2,1-2H3,(H,19,23)/t13-,14-,15+,16+/m1/s1
InChIKeyDGJKVEWPNHAWGE-WCVJEAGWSA-N
MW337.46 g/mol
LogP1.84
Rot. Bonds2

About N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide

N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide (PubChem CID 94515009) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide
PubChem CID94515009
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1
InChIInChI=1S/C18H31N3O3/c1-13-5-3-6-15(14(13)2)19-18(23)21-10-8-20(9-11-21)17(22)16-7-4-12-24-16/h13-16H,3-12H2,1-2H3,(H,19,23)/t13-,14-,15+,16+/m1/s1
InChIKeyDGJKVEWPNHAWGE-WCVJEAGWSA-N
XLogP1.84
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide with MolForge

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Related Compounds

4-(cyclopropanecarbonyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]piperazine-1-carboxamide
CID 124859696
ethane;1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 143678083
N-(2-methylcyclopentyl)morpholine-4-carboxamide
CID 115613523
(4-methylpiperazin-1-yl)-(oxan-2-yl)methanone
CID 64593251
(4-methanidylpiperazin-1-yl)-(oxolan-2-yl)methanone
CID 59620099
[(3R)-3-methylpyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 143794584
cyclooctyl-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methanone
CID 97216636
ethyl 1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoyl]piperidine-4-carboxylate
CID 95605349
1-[4-[1-(oxolane-2-carbonyl)piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 113003827
[1-(oxolane-2-carbonyl)piperidin-4-yl]carbamic acid
CID 156534121
1-cyclopentyl-3-[1-(oxolane-2-carbonyl)piperidin-4-yl]urea
CID 110819796
(E)-4-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]but-2-enoic acid
CID 43402234

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide?
The IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide (CID 94515009) is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1.
What is the InChIKey of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide?
The InChIKey is DGJKVEWPNHAWGE-WCVJEAGWSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-13-5-3-6-15(14(13)2)19-18(23)21-10-8-20(9-11-21)17(22)16-7-4-12-24-16/h13-16H,3-12H2,1-2H3,(H,19,23)/t13-,14-,15+,16+/m1/s1.
What are the key properties of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide?
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide has a molecular weight of 337.46 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 94515009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).