(2R,4S)-4-(4,5-dihydrooxepin-2-yl)-2-methyl-1-propan-2-ylpyrrolidine

C14H23NO — CID 163750176

IUPAC(2R,4S)-4-(4,5-dihydrooxepin-2-yl)-2-methyl-1-propan-2-ylpyrrolidine
SMILESCC(C)N1C[C@@H](C2=CCCC=CO2)C[C@H]1C
InChIInChI=1S/C14H23NO/c1-11(2)15-10-13(9-12(15)3)14-7-5-4-6-8-16-14/h6-8,11-13H,4-5,9-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyLPHUFOIJULGYLJ-OLZOCXBDSA-N
MW221.34 g/mol
LogP3.31
Rot. Bonds2

About (2R,4S)-4-(4,5-dihydrooxepin-2-yl)-2-methyl-1-propan-2-ylpyrrolidine

(2R,4S)-4-(4,5-dihydrooxepin-2-yl)-2-methyl-1-propan-2-ylpyrrolidine (PubChem CID 163750176) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is (2R,4S)-4-(4,5-dihydrooxepin-2-yl)-2-methyl-1-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name(2R,4S)-4-(4,5-dihydrooxepin-2-yl)-2-methyl-1-propan-2-ylpyrrolidine
PubChem CID163750176
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name(2R,4S)-4-(4,5-dihydrooxepin-2-yl)-2-methyl-1-propan-2-ylpyrrolidine
SMILESCC(C)N1C[C@@H](C2=CCCC=CO2)C[C@H]1C
InChIInChI=1S/C14H23NO/c1-11(2)15-10-13(9-12(15)3)14-7-5-4-6-8-16-14/h6-8,11-13H,4-5,9-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyLPHUFOIJULGYLJ-OLZOCXBDSA-N
XLogP3.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(E)-3,3-dimethylbut-1-enyl]-4-(methoxymethyl)-1-methylpyrrolidine
CID 164922042
(4S)-4-(methoxymethyl)-1-methyl-2-[(E)-prop-1-enyl]pyrrolidine
CID 164922043
4-(methoxymethyl)-1-methyl-2-[(E)-3-methylbut-1-enyl]pyrrolidine
CID 164922262
(4S)-4-(methoxymethyl)-1-methyl-2-[(E)-3-methylbut-1-enyl]pyrrolidine
CID 164922622
(4R)-2-[(E)-3,3-dimethylbut-1-enyl]-4-(methoxymethyl)-1-methylpyrrolidine
CID 171590790

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(4,5-dihydrooxepin-2-yl)-2-methyl-1-propan-2-ylpyrrolidine?
The IUPAC name of (2R,4S)-4-(4,5-dihydrooxepin-2-yl)-2-methyl-1-propan-2-ylpyrrolidine (CID 163750176) is (2R,4S)-4-(4,5-dihydrooxepin-2-yl)-2-methyl-1-propan-2-ylpyrrolidine.
What is the SMILES notation for (2R,4S)-4-(4,5-dihydrooxepin-2-yl)-2-methyl-1-propan-2-ylpyrrolidine?
The canonical SMILES for (2R,4S)-4-(4,5-dihydrooxepin-2-yl)-2-methyl-1-propan-2-ylpyrrolidine is CC(C)N1C[C@@H](C2=CCCC=CO2)C[C@H]1C.
What is the InChIKey of (2R,4S)-4-(4,5-dihydrooxepin-2-yl)-2-methyl-1-propan-2-ylpyrrolidine?
The InChIKey is LPHUFOIJULGYLJ-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H23NO/c1-11(2)15-10-13(9-12(15)3)14-7-5-4-6-8-16-14/h6-8,11-13H,4-5,9-10H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of (2R,4S)-4-(4,5-dihydrooxepin-2-yl)-2-methyl-1-propan-2-ylpyrrolidine?
(2R,4S)-4-(4,5-dihydrooxepin-2-yl)-2-methyl-1-propan-2-ylpyrrolidine has a molecular weight of 221.34 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(4,5-dihydrooxepin-2-yl)-2-methyl-1-propan-2-ylpyrrolidine is sourced from PubChem (CID 163750176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).