(1S,5R,6R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine

C16H25NO — CID 98856487

IUPAC(1S,5R,6R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
SMILESC1CC2(C1)[C@H](N[C@@H]1C[C@H]3CC[C@H]1C3)[C@H]1CCO[C@@H]12
InChIInChI=1S/C16H25NO/c1-5-16(6-1)14(12-4-7-18-15(12)16)17-13-9-10-2-3-11(13)8-10/h10-15,17H,1-9H2/t10-,11-,12+,13+,14+,15-/m0/s1
InChIKeyPBFVGRSSDIOAFR-TVDPOAAXSA-N
MW247.38 g/mol
LogP2.72
Rot. Bonds2

About (1S,5R,6R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine

(1S,5R,6R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine (PubChem CID 98856487) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (1S,5R,6R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine.

Molecular Properties

Compound Name(1S,5R,6R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
PubChem CID98856487
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(1S,5R,6R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
SMILESC1CC2(C1)[C@H](N[C@@H]1C[C@H]3CC[C@H]1C3)[C@H]1CCO[C@@H]12
InChIInChI=1S/C16H25NO/c1-5-16(6-1)14(12-4-7-18-15(12)16)17-13-9-10-2-3-11(13)8-10/h10-15,17H,1-9H2/t10-,11-,12+,13+,14+,15-/m0/s1
InChIKeyPBFVGRSSDIOAFR-TVDPOAAXSA-N
XLogP2.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,5R,6R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine with MolForge

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Related Compounds

(1R,5S,6R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
CID 98856484
N-(3-methylcyclobutyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
CID 115906391
N-propylspiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
CID 115776639
(1S,5S,6R)-N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
CID 97328250
2-methylpropyl 4-[[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]piperidine-1-carboxylate
CID 129446196
N-(2-methylpropyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine
CID 115776651
1-[(1-hydroxycyclopentyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea
CID 109390208
(2R)-2-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)butan-1-ol
CID 103922423
N-but-2-ynylspiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine
CID 115906623
(3S)-N-(2-bicyclo[2.2.1]heptanyl)oxan-3-amine
CID 130778573
N-[(1R,5R,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]-1-thiophen-2-ylpiperidin-4-amine
CID 124626947
N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442382

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
The IUPAC name of (1S,5R,6R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine (CID 98856487) is (1S,5R,6R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine.
What is the SMILES notation for (1S,5R,6R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
The canonical SMILES for (1S,5R,6R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine is C1CC2(C1)[C@H](N[C@@H]1C[C@H]3CC[C@H]1C3)[C@H]1CCO[C@@H]12.
What is the InChIKey of (1S,5R,6R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
The InChIKey is PBFVGRSSDIOAFR-TVDPOAAXSA-N. The full InChI is InChI=1S/C16H25NO/c1-5-16(6-1)14(12-4-7-18-15(12)16)17-13-9-10-2-3-11(13)8-10/h10-15,17H,1-9H2/t10-,11-,12+,13+,14+,15-/m0/s1.
What are the key properties of (1S,5R,6R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
(1S,5R,6R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine has a molecular weight of 247.38 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine is sourced from PubChem (CID 98856487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).