[(2S)-1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidin-2-yl]methanol;ethane

C15H25NO — CID 142268123

IUPAC[(2S)-1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidin-2-yl]methanol;ethane
SMILESCC.OC[C@@H]1CCCN1CC1=CC=CCC=C1
InChIInChI=1S/C13H19NO.C2H6/c15-11-13-8-5-9-14(13)10-12-6-3-1-2-4-7-12;1-2/h1,3-4,6-7,13,15H,2,5,8-11H2;1-2H3/t13-;/m0./s1
InChIKeyRYMZQXISHHUJQI-ZOWNYOTGSA-N
MW235.37 g/mol
LogP2.91
Rot. Bonds3

About [(2S)-1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidin-2-yl]methanol;ethane

[(2S)-1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidin-2-yl]methanol;ethane (PubChem CID 142268123) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is [(2S)-1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidin-2-yl]methanol;ethane.

Molecular Properties

Compound Name[(2S)-1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidin-2-yl]methanol;ethane
PubChem CID142268123
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name[(2S)-1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidin-2-yl]methanol;ethane
SMILESCC.OC[C@@H]1CCCN1CC1=CC=CCC=C1
InChIInChI=1S/C13H19NO.C2H6/c15-11-13-8-5-9-14(13)10-12-6-3-1-2-4-7-12;1-2/h1,3-4,6-7,13,15H,2,5,8-11H2;1-2H3/t13-;/m0./s1
InChIKeyRYMZQXISHHUJQI-ZOWNYOTGSA-N
XLogP2.91
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(2S)-1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidin-2-yl]methanol;ethane with MolForge

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Related Compounds

Cambridge id 5414386
CID 3717985
{(2S,4R)-4-(dimethylamino)-1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-2-yl}methanol
CID 50964567
[(2S)-1-(3-methylbut-2-enyl)pyrrolidin-2-yl]methanol
CID 14729394
[(2S)-1-[(2E,4Z)-4-bromo-6-methylhepta-2,4-dienyl]pyrrolidin-2-yl]methanol
CID 15358966
Qblqaaadgcoxdw-uhfffaoysa-
CID 21598216
[(2S)-1-[(E)-pent-2-enyl]pyrrolidin-2-yl]methanol
CID 102119727
[(2R)-1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]methanol
CID 141293911
ethane;[(2S)-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-2-yl]methanol
CID 144607857
ethane;5-ethenyl-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-ol
CID 145395497
[1-(Cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-2-yl]methanol
CID 170423351
[1-propan-2-yl-4-[(E)-prop-1-enyl]pyrrolidin-2-yl]methanol
CID 172349929
[6-[2-(Hydroxymethyl)pyrrolidin-1-yl]cyclohexa-2,4-dien-1-ylidene]methanone
CID 173314371

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidin-2-yl]methanol;ethane?
The IUPAC name of [(2S)-1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidin-2-yl]methanol;ethane (CID 142268123) is [(2S)-1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidin-2-yl]methanol;ethane.
What is the SMILES notation for [(2S)-1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidin-2-yl]methanol;ethane?
The canonical SMILES for [(2S)-1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidin-2-yl]methanol;ethane is CC.OC[C@@H]1CCCN1CC1=CC=CCC=C1.
What is the InChIKey of [(2S)-1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidin-2-yl]methanol;ethane?
The InChIKey is RYMZQXISHHUJQI-ZOWNYOTGSA-N. The full InChI is InChI=1S/C13H19NO.C2H6/c15-11-13-8-5-9-14(13)10-12-6-3-1-2-4-7-12;1-2/h1,3-4,6-7,13,15H,2,5,8-11H2;1-2H3/t13-;/m0./s1.
What are the key properties of [(2S)-1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidin-2-yl]methanol;ethane?
[(2S)-1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidin-2-yl]methanol;ethane has a molecular weight of 235.37 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidin-2-yl]methanol;ethane is sourced from PubChem (CID 142268123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).