(4aR,7aR)-4a-(ethoxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine

C12H23NO — CID 170572243

IUPAC(4aR,7aR)-4a-(ethoxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine
SMILESCCOC[C@@]12CCC[C@H]1N(C)CCC2
InChIInChI=1S/C12H23NO/c1-3-14-10-12-7-4-6-11(12)13(2)9-5-8-12/h11H,3-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyJRVNHMSZPKPDCI-NEPJUHHUSA-N
MW197.32 g/mol
LogP2.29
Rot. Bonds3

About (4aR,7aR)-4a-(ethoxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine

(4aR,7aR)-4a-(ethoxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine (PubChem CID 170572243) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is (4aR,7aR)-4a-(ethoxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine.

Molecular Properties

Compound Name(4aR,7aR)-4a-(ethoxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine
PubChem CID170572243
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name(4aR,7aR)-4a-(ethoxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine
SMILESCCOC[C@@]12CCC[C@H]1N(C)CCC2
InChIInChI=1S/C12H23NO/c1-3-14-10-12-7-4-6-11(12)13(2)9-5-8-12/h11H,3-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyJRVNHMSZPKPDCI-NEPJUHHUSA-N
XLogP2.29
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,7aR)-4a-(ethoxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine with MolForge

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Related Compounds

(4aS,7aR)-4a-(disulfanyloxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine
CID 175614429
[(4aR,7aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methanol
CID 170564055
1-methyl-2-[1-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]pyrrolidine
CID 155794078
[1-(1-methylpiperidin-2-yl)cyclohexyl]methanamine
CID 153195636
1-[(4aR,8aR)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(dimethylamino)ethanone
CID 97363435
1-[(4aS,8aR)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(dimethylamino)ethanone
CID 97363434
4a-(ethoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131657578
(4aR,7aR)-1-methyl-4a-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine
CID 176727365
[(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrrolidin-1-ylmethanone
CID 97363444
(4aR,8aR)-4a-(ethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-sulfonamide
CID 97363447
(4aR,8aS)-4a-(ethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-sulfonamide
CID 97363449
4a-(ethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide
CID 131640228

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4a-(ethoxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine?
The IUPAC name of (4aR,7aR)-4a-(ethoxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine (CID 170572243) is (4aR,7aR)-4a-(ethoxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine.
What is the SMILES notation for (4aR,7aR)-4a-(ethoxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine?
The canonical SMILES for (4aR,7aR)-4a-(ethoxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine is CCOC[C@@]12CCC[C@H]1N(C)CCC2.
What is the InChIKey of (4aR,7aR)-4a-(ethoxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine?
The InChIKey is JRVNHMSZPKPDCI-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H23NO/c1-3-14-10-12-7-4-6-11(12)13(2)9-5-8-12/h11H,3-10H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (4aR,7aR)-4a-(ethoxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine?
(4aR,7aR)-4a-(ethoxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine has a molecular weight of 197.32 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4a-(ethoxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine is sourced from PubChem (CID 170572243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).