(1R,6R)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane

C9H17N — CID 176597082

IUPAC(1R,6R)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane
SMILESCC(C)N1CC[C@H]2C[C@H]2C1
InChIInChI=1S/C9H17N/c1-7(2)10-4-3-8-5-9(8)6-10/h7-9H,3-6H2,1-2H3/t8-,9-/m0/s1
InChIKeyPJRMRFPPTQVHAB-IUCAKERBSA-N
MW139.24 g/mol
LogP1.74
Rot. Bonds1

About (1R,6R)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane

(1R,6R)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane (PubChem CID 176597082) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is (1R,6R)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,6R)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane
PubChem CID176597082
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name(1R,6R)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane
SMILESCC(C)N1CC[C@H]2C[C@H]2C1
InChIInChI=1S/C9H17N/c1-7(2)10-4-3-8-5-9(8)6-10/h7-9H,3-6H2,1-2H3/t8-,9-/m0/s1
InChIKeyPJRMRFPPTQVHAB-IUCAKERBSA-N
XLogP1.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(6S)-3-propan-2-yl-3-azabicyclo[4.2.0]octane
CID 137467561
2,6-di(propan-2-yl)-1,3,4,4a,5,7,8,8a-octahydro-2,6-naphthyridine;2,7-di(propan-2-yl)-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine
CID 164996340
(3aR,7aS)-1-methyl-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 58315229
1-propan-2-yl-4-(1-propan-2-ylpiperidin-4-yl)piperidine
CID 59059970
1-propan-2-yl-3-(1-propan-2-ylpiperidin-4-yl)piperidine
CID 171743044
4-cyclopropyl-1-propan-2-ylpiperidine
CID 70331530
2-methyltellanyl-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 171800016
2-tert-butyl-7-propan-2-yl-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine
CID 156551467
(3aR,6aS)-5-methyl-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 166871486
5-methyl-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 129015187
(1R)-1-[(3R)-1-propan-2-ylpyrrolidin-3-yl]ethanamine
CID 140940785
(3aR)-6-propan-2-yl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine
CID 166764383

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1R,6R)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane (CID 176597082) is (1R,6R)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,6R)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,6R)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane is CC(C)N1CC[C@H]2C[C@H]2C1.
What is the InChIKey of (1R,6R)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane?
The InChIKey is PJRMRFPPTQVHAB-IUCAKERBSA-N. The full InChI is InChI=1S/C9H17N/c1-7(2)10-4-3-8-5-9(8)6-10/h7-9H,3-6H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (1R,6R)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane?
(1R,6R)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane has a molecular weight of 139.24 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 176597082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).