(2S,3aS,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine

C16H21NO3 — CID 97388831

IUPAC(2S,3aS,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
SMILESC[C@H]1C[C@H]2CN(Cc3ccc4c(c3)OCO4)CC[C@H]2O1
InChIInChI=1S/C16H21NO3/c1-11-6-13-9-17(5-4-14(13)20-11)8-12-2-3-15-16(7-12)19-10-18-15/h2-3,7,11,13-14H,4-6,8-10H2,1H3/t11-,13-,14+/m0/s1
InChIKeyMNAWBLXHYPBYCP-FPMFFAJLSA-N
MW275.35 g/mol
LogP2.41
Rot. Bonds2

About (2S,3aS,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine

(2S,3aS,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine (PubChem CID 97388831) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (2S,3aS,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine.

Molecular Properties

Compound Name(2S,3aS,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
PubChem CID97388831
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(2S,3aS,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
SMILESC[C@H]1C[C@H]2CN(Cc3ccc4c(c3)OCO4)CC[C@H]2O1
InChIInChI=1S/C16H21NO3/c1-11-6-13-9-17(5-4-14(13)20-11)8-12-2-3-15-16(7-12)19-10-18-15/h2-3,7,11,13-14H,4-6,8-10H2,1H3/t11-,13-,14+/m0/s1
InChIKeyMNAWBLXHYPBYCP-FPMFFAJLSA-N
XLogP2.41
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,3aS,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine with MolForge

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Related Compounds

(2R,3aR,7aR)-5-(furan-3-ylmethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
CID 124830929
1-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperazine
CID 64953784
[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine
CID 22115337
1-[(2S,3aR,7aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
CID 97460068
1-(1,3-benzodioxol-5-ylmethyl)-4-pyrrolidin-2-ylpiperidine
CID 63256117
[(2S,3aR,7aS)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 124787097
[(2R,3aS,7aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 97366904
2-(1,3-benzodioxol-5-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79915330
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R,3S)-3-methylcyclohexyl]piperazine
CID 764113
4-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methyl]-2,6-dimethylpyridine
CID 135135436
1-(1,3-benzodioxol-5-ylmethyl)-3-propyl-1,4-diazepane
CID 64950183
1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde
CID 62655732

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
The IUPAC name of (2S,3aS,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine (CID 97388831) is (2S,3aS,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine.
What is the SMILES notation for (2S,3aS,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
The canonical SMILES for (2S,3aS,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine is C[C@H]1C[C@H]2CN(Cc3ccc4c(c3)OCO4)CC[C@H]2O1.
What is the InChIKey of (2S,3aS,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
The InChIKey is MNAWBLXHYPBYCP-FPMFFAJLSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-6-13-9-17(5-4-14(13)20-11)8-12-2-3-15-16(7-12)19-10-18-15/h2-3,7,11,13-14H,4-6,8-10H2,1H3/t11-,13-,14+/m0/s1.
What are the key properties of (2S,3aS,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
(2S,3aS,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine has a molecular weight of 275.35 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine is sourced from PubChem (CID 97388831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).