(1R,3S,4S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

C10H17NO2 — CID 170196274

IUPAC(1R,3S,4S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESCC(C)N1[C@@H]2CC[C@@H](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-YIZRAAEISA-N
MW183.25 g/mol
LogP1.33
Rot. Bonds2

About (1R,3S,4S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

(1R,3S,4S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (PubChem CID 170196274) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (1R,3S,4S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
PubChem CID170196274
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(1R,3S,4S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESCC(C)N1[C@@H]2CC[C@@H](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-YIZRAAEISA-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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Related Compounds

(3S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 171056931
2-propan-2-yl-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
CID 105434134
2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 18437279
(3R)-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptane
CID 89434444
(3S)-2-[hydroxy(methyl)boranyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 59074761
(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 90137543
(1S,3S,4R,6S)-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 146565055
(2S,6S)-1-propan-2-ylpiperidine-2,6-dicarboxylic acid
CID 124844959
(2R,6R)-1-propan-2-ylpiperidine-2,6-dicarboxylic acid
CID 124844957
2-acetyl-2-azabicyclo[3.2.1]octane-4-carboxylic acid
CID 167722081
2-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 105495958
bicyclo[2.1.0]pentane;2-methylpropanoic acid
CID 174730987

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The IUPAC name of (1R,3S,4S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (CID 170196274) is (1R,3S,4S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.
What is the SMILES notation for (1R,3S,4S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The canonical SMILES for (1R,3S,4S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is CC(C)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O.
What is the InChIKey of (1R,3S,4S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The InChIKey is GAXZCCFKKRSJQE-YIZRAAEISA-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 (1R,3S,4S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
(1R,3S,4S)-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 (1R,3S,4S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is sourced from PubChem (CID 170196274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).