2-[(1S)-4-methoxycyclohexa-2,4-dien-1-yl]pyrrolidine

C11H17NO — CID 141176617

IUPAC2-[(1S)-4-methoxycyclohexa-2,4-dien-1-yl]pyrrolidine
SMILESCOC1=CC[C@H](C2CCCN2)C=C1
InChIInChI=1S/C11H17NO/c1-13-10-6-4-9(5-7-10)11-3-2-8-12-11/h4,6-7,9,11-12H,2-3,5,8H2,1H3/t9-,11?/m1/s1
InChIKeyCCHYUEDWZLWIHY-BFHBGLAWSA-N
MW179.26 g/mol
LogP1.84
Rot. Bonds2

About 2-[(1S)-4-methoxycyclohexa-2,4-dien-1-yl]pyrrolidine

2-[(1S)-4-methoxycyclohexa-2,4-dien-1-yl]pyrrolidine (PubChem CID 141176617) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 2-[(1S)-4-methoxycyclohexa-2,4-dien-1-yl]pyrrolidine.

Molecular Properties

Compound Name2-[(1S)-4-methoxycyclohexa-2,4-dien-1-yl]pyrrolidine
PubChem CID141176617
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name2-[(1S)-4-methoxycyclohexa-2,4-dien-1-yl]pyrrolidine
SMILESCOC1=CC[C@H](C2CCCN2)C=C1
InChIInChI=1S/C11H17NO/c1-13-10-6-4-9(5-7-10)11-3-2-8-12-11/h4,6-7,9,11-12H,2-3,5,8H2,1H3/t9-,11?/m1/s1
InChIKeyCCHYUEDWZLWIHY-BFHBGLAWSA-N
XLogP1.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-4-methoxycyclohexa-2,4-dien-1-yl]pyrrolidine?
The IUPAC name of 2-[(1S)-4-methoxycyclohexa-2,4-dien-1-yl]pyrrolidine (CID 141176617) is 2-[(1S)-4-methoxycyclohexa-2,4-dien-1-yl]pyrrolidine.
What is the SMILES notation for 2-[(1S)-4-methoxycyclohexa-2,4-dien-1-yl]pyrrolidine?
The canonical SMILES for 2-[(1S)-4-methoxycyclohexa-2,4-dien-1-yl]pyrrolidine is COC1=CC[C@H](C2CCCN2)C=C1.
What is the InChIKey of 2-[(1S)-4-methoxycyclohexa-2,4-dien-1-yl]pyrrolidine?
The InChIKey is CCHYUEDWZLWIHY-BFHBGLAWSA-N. The full InChI is InChI=1S/C11H17NO/c1-13-10-6-4-9(5-7-10)11-3-2-8-12-11/h4,6-7,9,11-12H,2-3,5,8H2,1H3/t9-,11?/m1/s1.
What are the key properties of 2-[(1S)-4-methoxycyclohexa-2,4-dien-1-yl]pyrrolidine?
2-[(1S)-4-methoxycyclohexa-2,4-dien-1-yl]pyrrolidine has a molecular weight of 179.26 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-4-methoxycyclohexa-2,4-dien-1-yl]pyrrolidine is sourced from PubChem (CID 141176617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).