(1S,3S,4S)-3-(piperidin-1-ylmethyl)bicyclo[2.2.1]heptan-2-one

C13H21NO — CID 98112978

IUPAC(1S,3S,4S)-3-(piperidin-1-ylmethyl)bicyclo[2.2.1]heptan-2-one
SMILESO=C1[C@H]2CC[C@@H](C2)[C@H]1CN1CCCCC1
InChIInChI=1S/C13H21NO/c15-13-11-5-4-10(8-11)12(13)9-14-6-2-1-3-7-14/h10-12H,1-9H2/t10-,11-,12+/m0/s1
InChIKeyOEAONVDZGJMUKW-SDDRHHMPSA-N
MW207.32 g/mol
LogP2.09
Rot. Bonds2

About (1S,3S,4S)-3-(piperidin-1-ylmethyl)bicyclo[2.2.1]heptan-2-one

(1S,3S,4S)-3-(piperidin-1-ylmethyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 98112978) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (1S,3S,4S)-3-(piperidin-1-ylmethyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3S,4S)-3-(piperidin-1-ylmethyl)bicyclo[2.2.1]heptan-2-one
PubChem CID98112978
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(1S,3S,4S)-3-(piperidin-1-ylmethyl)bicyclo[2.2.1]heptan-2-one
SMILESO=C1[C@H]2CC[C@@H](C2)[C@H]1CN1CCCCC1
InChIInChI=1S/C13H21NO/c15-13-11-5-4-10(8-11)12(13)9-14-6-2-1-3-7-14/h10-12H,1-9H2/t10-,11-,12+/m0/s1
InChIKeyOEAONVDZGJMUKW-SDDRHHMPSA-N
XLogP2.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2S,6R,7R)-9-(piperidin-1-ylmethyl)tricyclo[5.2.1.02,6]decan-8-one
CID 3056028
2-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one
CID 54415634
3-[(4-methylpiperazin-1-yl)methyl]bicyclo[2.2.1]heptan-2-imine
CID 145208013
1,7,7-trimethyl-3-(piperidin-1-ylmethyl)bicyclo[2.2.1]heptan-2-one
CID 3628449
(1S,4S)-3-methylbicyclo[2.2.1]heptan-2-one
CID 131111268
(1R,3R,4S)-3-hydroxybicyclo[2.2.1]heptan-2-one
CID 10887906
1-(oxetan-3-ylmethyl)piperidine
CID 57169736
1-[[(1R,2R)-2-(piperidin-1-ylmethyl)cyclohexyl]methyl]piperidine
CID 22812101
2-(piperidin-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
CID 43199753
2-(azocan-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
CID 43211928
1-(6-bicyclo[3.1.0]hexanylmethyl)pyrrolidine
CID 45098453
2,2-dimethyl-5-(piperidin-1-ylmethyl)cyclopentan-1-one
CID 79866261

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-3-(piperidin-1-ylmethyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3S,4S)-3-(piperidin-1-ylmethyl)bicyclo[2.2.1]heptan-2-one (CID 98112978) is (1S,3S,4S)-3-(piperidin-1-ylmethyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3S,4S)-3-(piperidin-1-ylmethyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3S,4S)-3-(piperidin-1-ylmethyl)bicyclo[2.2.1]heptan-2-one is O=C1[C@H]2CC[C@@H](C2)[C@H]1CN1CCCCC1.
What is the InChIKey of (1S,3S,4S)-3-(piperidin-1-ylmethyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is OEAONVDZGJMUKW-SDDRHHMPSA-N. The full InChI is InChI=1S/C13H21NO/c15-13-11-5-4-10(8-11)12(13)9-14-6-2-1-3-7-14/h10-12H,1-9H2/t10-,11-,12+/m0/s1.
What are the key properties of (1S,3S,4S)-3-(piperidin-1-ylmethyl)bicyclo[2.2.1]heptan-2-one?
(1S,3S,4S)-3-(piperidin-1-ylmethyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 207.32 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-3-(piperidin-1-ylmethyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 98112978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).