(2S)-2-(cyclohexa-1,3-dien-1-ylmethyl)-1-methylpyrrolidine

C12H19N — CID 66612926

IUPAC(2S)-2-(cyclohexa-1,3-dien-1-ylmethyl)-1-methylpyrrolidine
SMILESCN1CCC[C@H]1CC1=CC=CCC1
InChIInChI=1S/C12H19N/c1-13-9-5-8-12(13)10-11-6-3-2-4-7-11/h2-3,6,12H,4-5,7-10H2,1H3/t12-/m0/s1
InChIKeyJOYBNXJDTNLFNB-LBPRGKRZSA-N
MW177.29 g/mol
LogP2.75
Rot. Bonds2

About (2S)-2-(cyclohexa-1,3-dien-1-ylmethyl)-1-methylpyrrolidine

(2S)-2-(cyclohexa-1,3-dien-1-ylmethyl)-1-methylpyrrolidine (PubChem CID 66612926) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is (2S)-2-(cyclohexa-1,3-dien-1-ylmethyl)-1-methylpyrrolidine.

Molecular Properties

Compound Name(2S)-2-(cyclohexa-1,3-dien-1-ylmethyl)-1-methylpyrrolidine
PubChem CID66612926
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name(2S)-2-(cyclohexa-1,3-dien-1-ylmethyl)-1-methylpyrrolidine
SMILESCN1CCC[C@H]1CC1=CC=CCC1
InChIInChI=1S/C12H19N/c1-13-9-5-8-12(13)10-11-6-3-2-4-7-11/h2-3,6,12H,4-5,7-10H2,1H3/t12-/m0/s1
InChIKeyJOYBNXJDTNLFNB-LBPRGKRZSA-N
XLogP2.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclohexa-1,3-dien-1-ylmethyl)-1-methylpyrrolidine?
The IUPAC name of (2S)-2-(cyclohexa-1,3-dien-1-ylmethyl)-1-methylpyrrolidine (CID 66612926) is (2S)-2-(cyclohexa-1,3-dien-1-ylmethyl)-1-methylpyrrolidine.
What is the SMILES notation for (2S)-2-(cyclohexa-1,3-dien-1-ylmethyl)-1-methylpyrrolidine?
The canonical SMILES for (2S)-2-(cyclohexa-1,3-dien-1-ylmethyl)-1-methylpyrrolidine is CN1CCC[C@H]1CC1=CC=CCC1.
What is the InChIKey of (2S)-2-(cyclohexa-1,3-dien-1-ylmethyl)-1-methylpyrrolidine?
The InChIKey is JOYBNXJDTNLFNB-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H19N/c1-13-9-5-8-12(13)10-11-6-3-2-4-7-11/h2-3,6,12H,4-5,7-10H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-(cyclohexa-1,3-dien-1-ylmethyl)-1-methylpyrrolidine?
(2S)-2-(cyclohexa-1,3-dien-1-ylmethyl)-1-methylpyrrolidine has a molecular weight of 177.29 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclohexa-1,3-dien-1-ylmethyl)-1-methylpyrrolidine is sourced from PubChem (CID 66612926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).