(1S,5R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

C16H21NO3 — CID 97043726

IUPAC(1S,5R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)[C@H](NCc2ccc3c(c2)OCO3)[C@H]2CCO[C@@H]21
InChIInChI=1S/C16H21NO3/c1-16(2)14(11-5-6-18-15(11)16)17-8-10-3-4-12-13(7-10)20-9-19-12/h3-4,7,11,14-15,17H,5-6,8-9H2,1-2H3/t11-,14-,15+/m1/s1
InChIKeyMVNGMNCFTNBAGJ-DFBGVHRSSA-N
MW275.35 g/mol
LogP2.32
Rot. Bonds3

About (1S,5R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

(1S,5R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 97043726) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (1S,5R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name(1S,5R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID97043726
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(1S,5R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)[C@H](NCc2ccc3c(c2)OCO3)[C@H]2CCO[C@@H]21
InChIInChI=1S/C16H21NO3/c1-16(2)14(11-5-6-18-15(11)16)17-8-10-3-4-12-13(7-10)20-9-19-12/h3-4,7,11,14-15,17H,5-6,8-9H2,1-2H3/t11-,14-,15+/m1/s1
InChIKeyMVNGMNCFTNBAGJ-DFBGVHRSSA-N
XLogP2.32
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine with MolForge

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863249
N-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylcyclohexan-1-amine
CID 79828685
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79352053
N-(1,3-benzodioxol-5-ylmethyl)-2,4,4-trimethylcyclohexan-1-amine
CID 81320852
N-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine
CID 2852722
N-(1,3-benzodioxol-5-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 43222587
N-(1,3-benzodioxol-5-ylmethyl)-2-tert-butylcyclohexan-1-amine
CID 43078372
7,7-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863148
[2-fluoro-5-[[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]amino]methyl]phenyl]methanol
CID 129424183
[2-fluoro-5-[[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]methyl]phenyl]methanol
CID 124845133
(1S,2R,3R)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine
CID 11882183
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109403077

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of (1S,5R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 97043726) is (1S,5R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for (1S,5R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for (1S,5R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is CC1(C)[C@H](NCc2ccc3c(c2)OCO3)[C@H]2CCO[C@@H]21.
What is the InChIKey of (1S,5R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is MVNGMNCFTNBAGJ-DFBGVHRSSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2)14(11-5-6-18-15(11)16)17-8-10-3-4-12-13(7-10)20-9-19-12/h3-4,7,11,14-15,17H,5-6,8-9H2,1-2H3/t11-,14-,15+/m1/s1.
What are the key properties of (1S,5R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
(1S,5R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 275.35 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 97043726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).