(4aR,9aS)-2-tert-butyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine

C14H27N — CID 177091960

IUPAC(4aR,9aS)-2-tert-butyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine
SMILESCC(C)(C)N1CC[C@H]2CCCCC[C@@H]2C1
InChIInChI=1S/C14H27N/c1-14(2,3)15-10-9-12-7-5-4-6-8-13(12)11-15/h12-13H,4-11H2,1-3H3/t12-,13-/m1/s1
InChIKeyLPVNLHBRNAXVAS-CHWSQXEVSA-N
MW209.38 g/mol
LogP3.69
Rot. Bonds

About (4aR,9aS)-2-tert-butyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine

(4aR,9aS)-2-tert-butyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine (PubChem CID 177091960) has the molecular formula C14H27N and a molecular weight of 209.38 g/mol. Its IUPAC name is (4aR,9aS)-2-tert-butyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine.

Molecular Properties

Compound Name(4aR,9aS)-2-tert-butyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine
PubChem CID177091960
Molecular FormulaC14H27N
Molecular Weight209.38 g/mol
Exact Mass209.21
IUPAC Name(4aR,9aS)-2-tert-butyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine
SMILESCC(C)(C)N1CC[C@H]2CCCCC[C@@H]2C1
InChIInChI=1S/C14H27N/c1-14(2,3)15-10-9-12-7-5-4-6-8-13(12)11-15/h12-13H,4-11H2,1-3H3/t12-,13-/m1/s1
InChIKeyLPVNLHBRNAXVAS-CHWSQXEVSA-N
XLogP3.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4aR,9aS)-2-tert-butyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine with MolForge

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Related Compounds

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CID 176629837
1-tert-butyl-4-[(3R)-1-tert-butylpyrrolidin-3-yl]piperidine
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3-tert-butyl-3-azabicyclo[3.3.1]nonan-9-amine
CID 43810988
2-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine
CID 130417829
2-tert-butyl-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-c]azepine
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[(1R,7S)-9-tert-butyl-9-azabicyclo[5.3.1]undecan-11-yl] acetate
CID 46242326
2-tert-butyl-7-(1-tert-butylazetidin-3-yl)-2-azaspiro[3.5]nonane
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Frequently Asked Questions

What is the IUPAC name of (4aR,9aS)-2-tert-butyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine?
The IUPAC name of (4aR,9aS)-2-tert-butyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine (CID 177091960) is (4aR,9aS)-2-tert-butyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine.
What is the SMILES notation for (4aR,9aS)-2-tert-butyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine?
The canonical SMILES for (4aR,9aS)-2-tert-butyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine is CC(C)(C)N1CC[C@H]2CCCCC[C@@H]2C1.
What is the InChIKey of (4aR,9aS)-2-tert-butyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine?
The InChIKey is LPVNLHBRNAXVAS-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H27N/c1-14(2,3)15-10-9-12-7-5-4-6-8-13(12)11-15/h12-13H,4-11H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of (4aR,9aS)-2-tert-butyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine?
(4aR,9aS)-2-tert-butyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine has a molecular weight of 209.38 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aS)-2-tert-butyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine is sourced from PubChem (CID 177091960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).