2-tert-butyl-7-[(4-chlorocyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine

C18H33ClN2 — CID 156675284

IUPAC2-tert-butyl-7-[(4-chlorocyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine
SMILESCC(C)(C)C1CC2CCCN(CC3CCC(Cl)CC3)C2N1
InChIInChI=1S/C18H33ClN2/c1-18(2,3)16-11-14-5-4-10-21(17(14)20-16)12-13-6-8-15(19)9-7-13/h13-17,20H,4-12H2,1-3H3
InChIKeyJZGYCOXDYHSJDX-UHFFFAOYSA-N
MW312.93 g/mol
LogP4.23
Rot. Bonds2

About 2-tert-butyl-7-[(4-chlorocyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine

2-tert-butyl-7-[(4-chlorocyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine (PubChem CID 156675284) has the molecular formula C18H33ClN2 and a molecular weight of 312.93 g/mol. Its IUPAC name is 2-tert-butyl-7-[(4-chlorocyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-tert-butyl-7-[(4-chlorocyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine
PubChem CID156675284
Molecular FormulaC18H33ClN2
Molecular Weight312.93 g/mol
Exact Mass312.23
IUPAC Name2-tert-butyl-7-[(4-chlorocyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine
SMILESCC(C)(C)C1CC2CCCN(CC3CCC(Cl)CC3)C2N1
InChIInChI=1S/C18H33ClN2/c1-18(2,3)16-11-14-5-4-10-21(17(14)20-16)12-13-6-8-15(19)9-7-13/h13-17,20H,4-12H2,1-3H3
InChIKeyJZGYCOXDYHSJDX-UHFFFAOYSA-N
XLogP4.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.93
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-7-[(1-methylpyrazolidin-4-yl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine
CID 156675265
2-tert-butyl-7-[(3-methoxycyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine
CID 156675292
tert-butyl (2R)-1-(cyclopropylmethyl)pyrrolidine-2-carboxylate
CID 81002802
1-(cyclopropylmethyl)-2-ethylpyrrolidine
CID 59900579
4-chloro-1-(cyclopropylmethyl)azepane
CID 131067593
5-tert-butyl-1-(cyclopentylmethyl)-2-cyclopropylpiperazine
CID 64841267
3-[(4-chlorocyclohexyl)methyl]-1,3-thiazolidin-2-amine
CID 163180640
[1-[(4-tert-butylcyclohexyl)methyl]-3-methylpiperidin-2-yl]methanamine
CID 104575650
2-cyclopentyl-5-methyl-3-[(3-methylcyclopentyl)methyl]imidazolidin-4-one
CID 107416109
(2R)-1-(cyclopropylmethyl)pyrrolidine-2-carboxylic acid
CID 51440975
4-[(2-methylpyrrolidin-1-yl)methyl]cyclohexan-1-amine
CID 60973462
5-tert-butyl-1-(cyclopropylmethyl)-2-propan-2-ylpiperazine
CID 64842219

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-[(4-chlorocyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine?
The IUPAC name of 2-tert-butyl-7-[(4-chlorocyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine (CID 156675284) is 2-tert-butyl-7-[(4-chlorocyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-tert-butyl-7-[(4-chlorocyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-tert-butyl-7-[(4-chlorocyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine is CC(C)(C)C1CC2CCCN(CC3CCC(Cl)CC3)C2N1.
What is the InChIKey of 2-tert-butyl-7-[(4-chlorocyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine?
The InChIKey is JZGYCOXDYHSJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33ClN2/c1-18(2,3)16-11-14-5-4-10-21(17(14)20-16)12-13-6-8-15(19)9-7-13/h13-17,20H,4-12H2,1-3H3.
What are the key properties of 2-tert-butyl-7-[(4-chlorocyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine?
2-tert-butyl-7-[(4-chlorocyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine has a molecular weight of 312.93 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-[(4-chlorocyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine is sourced from PubChem (CID 156675284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).