(1R)-1-[(3S)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-yl]ethanol

C15H27NO — CID 129401332

IUPAC(1R)-1-[(3S)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-yl]ethanol
SMILESCC1=CCC[C@H](C)[C@@H]1CN1CC[C@H]([C@@H](C)O)C1
InChIInChI=1S/C15H27NO/c1-11-5-4-6-12(2)15(11)10-16-8-7-14(9-16)13(3)17/h5,12-15,17H,4,6-10H2,1-3H3/t12-,13+,14-,15+/m0/s1
InChIKeyMPDKATDRFAEOKI-LJISPDSOSA-N
MW237.39 g/mol
LogP2.68
Rot. Bonds3

About (1R)-1-[(3S)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-yl]ethanol

(1R)-1-[(3S)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-yl]ethanol (PubChem CID 129401332) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is (1R)-1-[(3S)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[(3S)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-yl]ethanol
PubChem CID129401332
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name(1R)-1-[(3S)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-yl]ethanol
SMILESCC1=CCC[C@H](C)[C@@H]1CN1CC[C@H]([C@@H](C)O)C1
InChIInChI=1S/C15H27NO/c1-11-5-4-6-12(2)15(11)10-16-8-7-14(9-16)13(3)17/h5,12-15,17H,4,6-10H2,1-3H3/t12-,13+,14-,15+/m0/s1
InChIKeyMPDKATDRFAEOKI-LJISPDSOSA-N
XLogP2.68
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3S)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-yl]ethanol?
The IUPAC name of (1R)-1-[(3S)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-yl]ethanol (CID 129401332) is (1R)-1-[(3S)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-yl]ethanol.
What is the SMILES notation for (1R)-1-[(3S)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-yl]ethanol?
The canonical SMILES for (1R)-1-[(3S)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-yl]ethanol is CC1=CCC[C@H](C)[C@@H]1CN1CC[C@H]([C@@H](C)O)C1.
What is the InChIKey of (1R)-1-[(3S)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-yl]ethanol?
The InChIKey is MPDKATDRFAEOKI-LJISPDSOSA-N. The full InChI is InChI=1S/C15H27NO/c1-11-5-4-6-12(2)15(11)10-16-8-7-14(9-16)13(3)17/h5,12-15,17H,4,6-10H2,1-3H3/t12-,13+,14-,15+/m0/s1.
What are the key properties of (1R)-1-[(3S)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-yl]ethanol?
(1R)-1-[(3S)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-yl]ethanol has a molecular weight of 237.39 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3S)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 129401332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).