(4-hydroxycyclohexyl)-[(2S)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methanone

C18H31NO3 — CID 129491778

IUPAC(4-hydroxycyclohexyl)-[(2S)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methanone
SMILESC[C@]1(O)CCCC[C@H]1[C@@H]1CCCN1C(=O)C1CCC(O)CC1
InChIInChI=1S/C18H31NO3/c1-18(22)11-3-2-5-15(18)16-6-4-12-19(16)17(21)13-7-9-14(20)10-8-13/h13-16,20,22H,2-12H2,1H3/t13?,14?,15-,16-,18-/m0/s1
InChIKeyXFNMBKBFBQJJHI-DYGHHNRNSA-N
MW309.45 g/mol
LogP2.47
Rot. Bonds2

About (4-hydroxycyclohexyl)-[(2S)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methanone

(4-hydroxycyclohexyl)-[(2S)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methanone (PubChem CID 129491778) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is (4-hydroxycyclohexyl)-[(2S)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-hydroxycyclohexyl)-[(2S)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methanone
PubChem CID129491778
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name(4-hydroxycyclohexyl)-[(2S)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methanone
SMILESC[C@]1(O)CCCC[C@H]1[C@@H]1CCCN1C(=O)C1CCC(O)CC1
InChIInChI=1S/C18H31NO3/c1-18(22)11-3-2-5-15(18)16-6-4-12-19(16)17(21)13-7-9-14(20)10-8-13/h13-16,20,22H,2-12H2,1H3/t13?,14?,15-,16-,18-/m0/s1
InChIKeyXFNMBKBFBQJJHI-DYGHHNRNSA-N
XLogP2.47
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4-hydroxycyclohexyl)-[(2S)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

1-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidin-1-yl]-3-methoxypropan-1-one
CID 128989037
1-[(2R)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
CID 129351917
(1,5-dimethylpyrrol-2-yl)-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidin-1-yl]methanone
CID 128989039
(1,5-dimethylpyrrol-2-yl)-[(2R)-2-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methanone
CID 129485894
2-(cyclopropylmethoxy)-1-[(2R)-2-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]ethanone
CID 129351920
2-(cyclopropylmethoxy)-1-[(2S)-2-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]ethanone
CID 129351922
2-(cyclopropylmethoxy)-1-[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidin-1-yl]ethanone
CID 128989045
[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidin-1-yl]-(5-methylfuran-3-yl)methanone
CID 128989038
4-[[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122022432
cyclopropyl-(2-cyclopropylpyrrolidin-1-yl)methanone
CID 110871757
[(2R)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]-(5-propan-2-yloxy-2-pyridinyl)methanone
CID 129346500
[(2R)-2-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]-(5-propan-2-yloxy-2-pyridinyl)methanone
CID 129346502

Frequently Asked Questions

What is the IUPAC name of (4-hydroxycyclohexyl)-[(2S)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-hydroxycyclohexyl)-[(2S)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methanone (CID 129491778) is (4-hydroxycyclohexyl)-[(2S)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-hydroxycyclohexyl)-[(2S)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-hydroxycyclohexyl)-[(2S)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methanone is C[C@]1(O)CCCC[C@H]1[C@@H]1CCCN1C(=O)C1CCC(O)CC1.
What is the InChIKey of (4-hydroxycyclohexyl)-[(2S)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methanone?
The InChIKey is XFNMBKBFBQJJHI-DYGHHNRNSA-N. The full InChI is InChI=1S/C18H31NO3/c1-18(22)11-3-2-5-15(18)16-6-4-12-19(16)17(21)13-7-9-14(20)10-8-13/h13-16,20,22H,2-12H2,1H3/t13?,14?,15-,16-,18-/m0/s1.
What are the key properties of (4-hydroxycyclohexyl)-[(2S)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methanone?
(4-hydroxycyclohexyl)-[(2S)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methanone has a molecular weight of 309.45 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxycyclohexyl)-[(2S)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 129491778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).