1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)pentan-2-yl]azetidine

C15H21NO2 — CID 171532336

IUPAC1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)pentan-2-yl]azetidine
SMILESCC[C@H](c1ccc2c(c1)OCO2)[C@H](C)N1CCC1
InChIInChI=1S/C15H21NO2/c1-3-13(11(2)16-7-4-8-16)12-5-6-14-15(9-12)18-10-17-14/h5-6,9,11,13H,3-4,7-8,10H2,1-2H3/t11-,13-/m0/s1
InChIKeyVPDIUXNHAOKAIB-AAEUAGOBSA-N
MW247.34 g/mol
LogP3.00
Rot. Bonds4

About 1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)pentan-2-yl]azetidine

1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)pentan-2-yl]azetidine (PubChem CID 171532336) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)pentan-2-yl]azetidine.

Molecular Properties

Compound Name1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)pentan-2-yl]azetidine
PubChem CID171532336
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)pentan-2-yl]azetidine
SMILESCC[C@H](c1ccc2c(c1)OCO2)[C@H](C)N1CCC1
InChIInChI=1S/C15H21NO2/c1-3-13(11(2)16-7-4-8-16)12-5-6-14-15(9-12)18-10-17-14/h5-6,9,11,13H,3-4,7-8,10H2,1-2H3/t11-,13-/m0/s1
InChIKeyVPDIUXNHAOKAIB-AAEUAGOBSA-N
XLogP3.00
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(1,3-benzodioxol-5-yl)butan-2-yl]pyrrolidine
CID 171532368
1-[(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-fluoropropan-2-yl]pyrrolidine
CID 171532316
3-(1,3-benzodioxol-5-yl)-N-methylpentan-2-amine
CID 171532357
5-(1-chloro-4-methylpentan-3-yl)-1,3-benzodioxole
CID 82084566
1-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpropan-2-one
CID 116860043
2-(1,3-benzodioxol-5-yl)-2-(3-ethylpiperidin-1-yl)ethanamine
CID 43584359
(2S,3R)-3-(1,3-benzodioxol-5-yl)-4-fluoro-N-methylbutan-2-amine
CID 171532345
7-(1-bromo-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 61098077
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
N-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine
CID 83823329
methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate
CID 116860526
4-(1,3-benzodioxol-5-yl)hexan-2-one
CID 11172048

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)pentan-2-yl]azetidine?
The IUPAC name of 1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)pentan-2-yl]azetidine (CID 171532336) is 1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)pentan-2-yl]azetidine.
What is the SMILES notation for 1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)pentan-2-yl]azetidine?
The canonical SMILES for 1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)pentan-2-yl]azetidine is CC[C@H](c1ccc2c(c1)OCO2)[C@H](C)N1CCC1.
What is the InChIKey of 1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)pentan-2-yl]azetidine?
The InChIKey is VPDIUXNHAOKAIB-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-13(11(2)16-7-4-8-16)12-5-6-14-15(9-12)18-10-17-14/h5-6,9,11,13H,3-4,7-8,10H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of 1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)pentan-2-yl]azetidine?
1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)pentan-2-yl]azetidine has a molecular weight of 247.34 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)pentan-2-yl]azetidine is sourced from PubChem (CID 171532336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).