(3aS,6aR)-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C13H18N2 — CID 156899177

IUPAC(3aS,6aR)-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESc1ccc(CN2C[C@H]3CCC[C@H]3C2)nc1
InChIInChI=1S/C13H18N2/c1-2-7-14-13(6-1)10-15-8-11-4-3-5-12(11)9-15/h1-2,6-7,11-12H,3-5,8-10H2/t11-,12+
InChIKeyFQNVOGOXOQEGFP-TXEJJXNPSA-N
MW202.30 g/mol
LogP2.31
Rot. Bonds2

About (3aS,6aR)-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

(3aS,6aR)-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 156899177) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is (3aS,6aR)-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID156899177
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name(3aS,6aR)-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESc1ccc(CN2C[C@H]3CCC[C@H]3C2)nc1
InChIInChI=1S/C13H18N2/c1-2-7-14-13(6-1)10-15-8-11-4-3-5-12(11)9-15/h1-2,6-7,11-12H,3-5,8-10H2/t11-,12+
InChIKeyFQNVOGOXOQEGFP-TXEJJXNPSA-N
XLogP2.31
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-cyclopropyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 121185554
(3aS,6aR)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 96640188
1-(pyridin-2-ylmethyl)pyrrolidine-3,4-diol
CID 106672943
(3aR,6aS)-2-(2-methoxyethyl)-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97452990
2-[(3-chloropiperidin-1-yl)methyl]pyridine
CID 63386992
(3S)-1-(pyridin-2-ylmethyl)piperidin-3-amine
CID 39221497
CID 59694740
CID 59694740
2-[[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]pyridine
CID 95844895
(3aR,6aS)-N,N-dimethyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 97376937
(3R,4S)-4-cyclopropyl-N,N-dimethyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-amine
CID 72885634
(3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97452966
5-cyclopropylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171686094

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aS,6aR)-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 156899177) is (3aS,6aR)-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,6aR)-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aS,6aR)-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is c1ccc(CN2C[C@H]3CCC[C@H]3C2)nc1.
What is the InChIKey of (3aS,6aR)-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is FQNVOGOXOQEGFP-TXEJJXNPSA-N. The full InChI is InChI=1S/C13H18N2/c1-2-7-14-13(6-1)10-15-8-11-4-3-5-12(11)9-15/h1-2,6-7,11-12H,3-5,8-10H2/t11-,12+.
What are the key properties of (3aS,6aR)-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aS,6aR)-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 202.30 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 156899177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).