(2S)-1-methyl-2-[(3S)-6-propan-2-yloxy-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidine

C16H23NO3 — CID 56648854

IUPAC(2S)-1-methyl-2-[(3S)-6-propan-2-yloxy-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidine
SMILESCC(C)Oc1ccc2c(c1)O[C@@H]([C@@H]1CCCN1C)CO2
InChIInChI=1S/C16H23NO3/c1-11(2)19-12-6-7-14-15(9-12)20-16(10-18-14)13-5-4-8-17(13)3/h6-7,9,11,13,16H,4-5,8,10H2,1-3H3/t13-,16+/m0/s1
InChIKeyYMKSAMPNMKRBTL-XJKSGUPXSA-N
MW277.36 g/mol
LogP2.71
Rot. Bonds3

About (2S)-1-methyl-2-[(3S)-6-propan-2-yloxy-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidine

(2S)-1-methyl-2-[(3S)-6-propan-2-yloxy-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidine (PubChem CID 56648854) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (2S)-1-methyl-2-[(3S)-6-propan-2-yloxy-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidine.

Molecular Properties

Compound Name(2S)-1-methyl-2-[(3S)-6-propan-2-yloxy-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidine
PubChem CID56648854
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(2S)-1-methyl-2-[(3S)-6-propan-2-yloxy-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidine
SMILESCC(C)Oc1ccc2c(c1)O[C@@H]([C@@H]1CCCN1C)CO2
InChIInChI=1S/C16H23NO3/c1-11(2)19-12-6-7-14-15(9-12)20-16(10-18-14)13-5-4-8-17(13)3/h6-7,9,11,13,16H,4-5,8,10H2,1-3H3/t13-,16+/m0/s1
InChIKeyYMKSAMPNMKRBTL-XJKSGUPXSA-N
XLogP2.71
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-2-[(3S)-6-propan-2-yloxy-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidine?
The IUPAC name of (2S)-1-methyl-2-[(3S)-6-propan-2-yloxy-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidine (CID 56648854) is (2S)-1-methyl-2-[(3S)-6-propan-2-yloxy-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidine.
What is the SMILES notation for (2S)-1-methyl-2-[(3S)-6-propan-2-yloxy-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidine?
The canonical SMILES for (2S)-1-methyl-2-[(3S)-6-propan-2-yloxy-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidine is CC(C)Oc1ccc2c(c1)O[C@@H]([C@@H]1CCCN1C)CO2.
What is the InChIKey of (2S)-1-methyl-2-[(3S)-6-propan-2-yloxy-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidine?
The InChIKey is YMKSAMPNMKRBTL-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(2)19-12-6-7-14-15(9-12)20-16(10-18-14)13-5-4-8-17(13)3/h6-7,9,11,13,16H,4-5,8,10H2,1-3H3/t13-,16+/m0/s1.
What are the key properties of (2S)-1-methyl-2-[(3S)-6-propan-2-yloxy-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidine?
(2S)-1-methyl-2-[(3S)-6-propan-2-yloxy-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidine has a molecular weight of 277.36 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-2-[(3S)-6-propan-2-yloxy-2,3-dihydro-1,4-benzodioxin-3-yl]pyrrolidine is sourced from PubChem (CID 56648854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).