(3S)-3-(4-chlorocyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine

C11H16ClNO — CID 129059992

IUPAC(3S)-3-(4-chlorocyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine
SMILESCN1CC[C@H](OC2=CCC(Cl)C=C2)C1
InChIInChI=1S/C11H16ClNO/c1-13-7-6-11(8-13)14-10-4-2-9(12)3-5-10/h2,4-5,9,11H,3,6-8H2,1H3/t9?,11-/m0/s1
InChIKeyKEGBCEMQSFCMPG-UMJHXOGRSA-N
MW213.71 g/mol
LogP2.16
Rot. Bonds2

About (3S)-3-(4-chlorocyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine

(3S)-3-(4-chlorocyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine (PubChem CID 129059992) has the molecular formula C11H16ClNO and a molecular weight of 213.71 g/mol. Its IUPAC name is (3S)-3-(4-chlorocyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine.

Molecular Properties

Compound Name(3S)-3-(4-chlorocyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine
PubChem CID129059992
Molecular FormulaC11H16ClNO
Molecular Weight213.71 g/mol
Exact Mass213.09
IUPAC Name(3S)-3-(4-chlorocyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine
SMILESCN1CC[C@H](OC2=CCC(Cl)C=C2)C1
InChIInChI=1S/C11H16ClNO/c1-13-7-6-11(8-13)14-10-4-2-9(12)3-5-10/h2,4-5,9,11H,3,6-8H2,1H3/t9?,11-/m0/s1
InChIKeyKEGBCEMQSFCMPG-UMJHXOGRSA-N
XLogP2.16
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.71
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorocyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine?
The IUPAC name of (3S)-3-(4-chlorocyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine (CID 129059992) is (3S)-3-(4-chlorocyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine.
What is the SMILES notation for (3S)-3-(4-chlorocyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine?
The canonical SMILES for (3S)-3-(4-chlorocyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine is CN1CC[C@H](OC2=CCC(Cl)C=C2)C1.
What is the InChIKey of (3S)-3-(4-chlorocyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine?
The InChIKey is KEGBCEMQSFCMPG-UMJHXOGRSA-N. The full InChI is InChI=1S/C11H16ClNO/c1-13-7-6-11(8-13)14-10-4-2-9(12)3-5-10/h2,4-5,9,11H,3,6-8H2,1H3/t9?,11-/m0/s1.
What are the key properties of (3S)-3-(4-chlorocyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine?
(3S)-3-(4-chlorocyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine has a molecular weight of 213.71 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorocyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine is sourced from PubChem (CID 129059992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).