(1R,2S,3'R,4S,4'R)-3',4'-dimethoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-amine

C13H23NO2 — CID 164833453

IUPAC(1R,2S,3'R,4S,4'R)-3',4'-dimethoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-amine
SMILESCO[C@@H]1CC2(C[C@H]1OC)[C@H]1CC[C@H](C1)[C@@H]2N
InChIInChI=1S/C13H23NO2/c1-15-10-6-13(7-11(10)16-2)9-4-3-8(5-9)12(13)14/h8-12H,3-7,14H2,1-2H3/t8-,9+,10-,11-,12+/m1/s1
InChIKeyXCDQNIGUHOIROJ-ROHXPCBUSA-N
MW225.33 g/mol
LogP1.55
Rot. Bonds2

About (1R,2S,3'R,4S,4'R)-3',4'-dimethoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-amine

(1R,2S,3'R,4S,4'R)-3',4'-dimethoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-amine (PubChem CID 164833453) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (1R,2S,3'R,4S,4'R)-3',4'-dimethoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-amine.

Molecular Properties

Compound Name(1R,2S,3'R,4S,4'R)-3',4'-dimethoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-amine
PubChem CID164833453
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(1R,2S,3'R,4S,4'R)-3',4'-dimethoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-amine
SMILESCO[C@@H]1CC2(C[C@H]1OC)[C@H]1CC[C@H](C1)[C@@H]2N
InChIInChI=1S/C13H23NO2/c1-15-10-6-13(7-11(10)16-2)9-4-3-8(5-9)12(13)14/h8-12H,3-7,14H2,1-2H3/t8-,9+,10-,11-,12+/m1/s1
InChIKeyXCDQNIGUHOIROJ-ROHXPCBUSA-N
XLogP1.55
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3'R,4S,4'R)-3',4'-dimethoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-amine?
The IUPAC name of (1R,2S,3'R,4S,4'R)-3',4'-dimethoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-amine (CID 164833453) is (1R,2S,3'R,4S,4'R)-3',4'-dimethoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-amine.
What is the SMILES notation for (1R,2S,3'R,4S,4'R)-3',4'-dimethoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-amine?
The canonical SMILES for (1R,2S,3'R,4S,4'R)-3',4'-dimethoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-amine is CO[C@@H]1CC2(C[C@H]1OC)[C@H]1CC[C@H](C1)[C@@H]2N.
What is the InChIKey of (1R,2S,3'R,4S,4'R)-3',4'-dimethoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-amine?
The InChIKey is XCDQNIGUHOIROJ-ROHXPCBUSA-N. The full InChI is InChI=1S/C13H23NO2/c1-15-10-6-13(7-11(10)16-2)9-4-3-8(5-9)12(13)14/h8-12H,3-7,14H2,1-2H3/t8-,9+,10-,11-,12+/m1/s1.
What are the key properties of (1R,2S,3'R,4S,4'R)-3',4'-dimethoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-amine?
(1R,2S,3'R,4S,4'R)-3',4'-dimethoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-amine has a molecular weight of 225.33 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3'R,4S,4'R)-3',4'-dimethoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-amine is sourced from PubChem (CID 164833453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).