1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]pyrrolidine

C14H23NO — CID 164737021

IUPAC1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]pyrrolidine
SMILESC[C@@H]1C=C(OCCN2CCCC2)C=C[C@@H]1C
InChIInChI=1S/C14H23NO/c1-12-5-6-14(11-13(12)2)16-10-9-15-7-3-4-8-15/h5-6,11-13H,3-4,7-10H2,1-2H3/t12-,13+/m0/s1
InChIKeyBHTOBHCBCFUNNJ-QWHCGFSZSA-N
MW221.34 g/mol
LogP2.82
Rot. Bonds4

About 1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]pyrrolidine

1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]pyrrolidine (PubChem CID 164737021) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]pyrrolidine
PubChem CID164737021
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]pyrrolidine
SMILESC[C@@H]1C=C(OCCN2CCCC2)C=C[C@@H]1C
InChIInChI=1S/C14H23NO/c1-12-5-6-14(11-13(12)2)16-10-9-15-7-3-4-8-15/h5-6,11-13H,3-4,7-10H2,1-2H3/t12-,13+/m0/s1
InChIKeyBHTOBHCBCFUNNJ-QWHCGFSZSA-N
XLogP2.82
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]pyrrolidine?
The IUPAC name of 1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]pyrrolidine (CID 164737021) is 1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]pyrrolidine?
The canonical SMILES for 1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]pyrrolidine is C[C@@H]1C=C(OCCN2CCCC2)C=C[C@@H]1C.
What is the InChIKey of 1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]pyrrolidine?
The InChIKey is BHTOBHCBCFUNNJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H23NO/c1-12-5-6-14(11-13(12)2)16-10-9-15-7-3-4-8-15/h5-6,11-13H,3-4,7-10H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of 1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]pyrrolidine?
1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]pyrrolidine has a molecular weight of 221.34 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]pyrrolidine is sourced from PubChem (CID 164737021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).