[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylcyclohexyl)methanone

C14H26N2O2 — CID 131945577

IUPAC[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylcyclohexyl)methanone
SMILESCC1CCC(C(=O)N2C[C@H](O)[C@@H](N(C)C)C2)CC1
InChIInChI=1S/C14H26N2O2/c1-10-4-6-11(7-5-10)14(18)16-8-12(15(2)3)13(17)9-16/h10-13,17H,4-9H2,1-3H3/t10?,11?,12-,13-/m0/s1
InChIKeyCUHMGLKYYDBKKG-TYUFSLCMSA-N
MW254.37 g/mol
LogP0.95
Rot. Bonds2

About [(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylcyclohexyl)methanone

[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylcyclohexyl)methanone (PubChem CID 131945577) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is [(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylcyclohexyl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylcyclohexyl)methanone
PubChem CID131945577
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylcyclohexyl)methanone
SMILESCC1CCC(C(=O)N2C[C@H](O)[C@@H](N(C)C)C2)CC1
InChIInChI=1S/C14H26N2O2/c1-10-4-6-11(7-5-10)14(18)16-8-12(15(2)3)13(17)9-16/h10-13,17H,4-9H2,1-3H3/t10?,11?,12-,13-/m0/s1
InChIKeyCUHMGLKYYDBKKG-TYUFSLCMSA-N
XLogP0.95
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylcyclohexyl)methanone?
The IUPAC name of [(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylcyclohexyl)methanone (CID 131945577) is [(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylcyclohexyl)methanone.
What is the SMILES notation for [(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylcyclohexyl)methanone?
The canonical SMILES for [(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylcyclohexyl)methanone is CC1CCC(C(=O)N2C[C@H](O)[C@@H](N(C)C)C2)CC1.
What is the InChIKey of [(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylcyclohexyl)methanone?
The InChIKey is CUHMGLKYYDBKKG-TYUFSLCMSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-10-4-6-11(7-5-10)14(18)16-8-12(15(2)3)13(17)9-16/h10-13,17H,4-9H2,1-3H3/t10?,11?,12-,13-/m0/s1.
What are the key properties of [(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylcyclohexyl)methanone?
[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylcyclohexyl)methanone has a molecular weight of 254.37 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylcyclohexyl)methanone is sourced from PubChem (CID 131945577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).