(3S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

C10H17NO2 — CID 171056931

IUPAC(3S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESCC(C)N1C2CCC(C2)[C@H]1C(=O)O
InChIInChI=1S/C10H17NO2/c1-6(2)11-8-4-3-7(5-8)9(11)10(12)13/h6-9H,3-5H2,1-2H3,(H,12,13)/t7?,8?,9-/m0/s1
InChIKeyGAXZCCFKKRSJQE-HACHORDNSA-N
MW183.25 g/mol
LogP1.33
Rot. Bonds2

About (3S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

(3S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (PubChem CID 171056931) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (3S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
PubChem CID171056931
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(3S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESCC(C)N1C2CCC(C2)[C@H]1C(=O)O
InChIInChI=1S/C10H17NO2/c1-6(2)11-8-4-3-7(5-8)9(11)10(12)13/h6-9H,3-5H2,1-2H3,(H,12,13)/t7?,8?,9-/m0/s1
InChIKeyGAXZCCFKKRSJQE-HACHORDNSA-N
XLogP1.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The IUPAC name of (3S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (CID 171056931) is (3S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The canonical SMILES for (3S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is CC(C)N1C2CCC(C2)[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The InChIKey is GAXZCCFKKRSJQE-HACHORDNSA-N. The full InChI is InChI=1S/C10H17NO2/c1-6(2)11-8-4-3-7(5-8)9(11)10(12)13/h6-9H,3-5H2,1-2H3,(H,12,13)/t7?,8?,9-/m0/s1.
What are the key properties of (3S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
(3S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid has a molecular weight of 183.25 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is sourced from PubChem (CID 171056931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).