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

C14H21NO2 — CID 164736857

IUPAC1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H]1C=C(OCCN2CCCC2=O)C=C[C@@H]1C
InChIInChI=1S/C14H21NO2/c1-11-5-6-13(10-12(11)2)17-9-8-15-7-3-4-14(15)16/h5-6,10-12H,3-4,7-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyHWCVMDBEZLXHLQ-NWDGAFQWSA-N
MW235.33 g/mol
LogP2.35
Rot. Bonds4

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

1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 164736857) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]pyrrolidin-2-one
PubChem CID164736857
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H]1C=C(OCCN2CCCC2=O)C=C[C@@H]1C
InChIInChI=1S/C14H21NO2/c1-11-5-6-13(10-12(11)2)17-9-8-15-7-3-4-14(15)16/h5-6,10-12H,3-4,7-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyHWCVMDBEZLXHLQ-NWDGAFQWSA-N
XLogP2.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.35
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]pyrrolidin-2-one?
The IUPAC name of 1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]pyrrolidin-2-one (CID 164736857) is 1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]pyrrolidin-2-one is C[C@@H]1C=C(OCCN2CCCC2=O)C=C[C@@H]1C.
What is the InChIKey of 1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is HWCVMDBEZLXHLQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H21NO2/c1-11-5-6-13(10-12(11)2)17-9-8-15-7-3-4-14(15)16/h5-6,10-12H,3-4,7-9H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of 1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]pyrrolidin-2-one?
1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 235.33 g/mol, XLogP of 2.35, 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]pyrrolidin-2-one is sourced from PubChem (CID 164736857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).