(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid;hydrate

C8H15NO3 — CID 69061735

IUPAC(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid;hydrate
SMILESN[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O.O
InChIInChI=1S/C8H13NO2.H2O/c9-7-5-2-1-4(3-5)6(7)8(10)11;/h4-7H,1-3,9H2,(H,10,11);1H2/t4-,5+,6-,7+;/m0./s1
InChIKeyKGMHNVXXWOSXSF-DABREVLYSA-N
MW173.21 g/mol
LogP-0.38
Rot. Bonds1

About (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid;hydrate

(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid;hydrate (PubChem CID 69061735) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid;hydrate.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid;hydrate
PubChem CID69061735
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid;hydrate
SMILESN[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O.O
InChIInChI=1S/C8H13NO2.H2O/c9-7-5-2-1-4(3-5)6(7)8(10)11;/h4-7H,1-3,9H2,(H,10,11);1H2/t4-,5+,6-,7+;/m0./s1
InChIKeyKGMHNVXXWOSXSF-DABREVLYSA-N
XLogP-0.38
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid;hydrate?
The IUPAC name of (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid;hydrate (CID 69061735) is (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid;hydrate.
What is the SMILES notation for (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid;hydrate?
The canonical SMILES for (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid;hydrate is N[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O.O.
What is the InChIKey of (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid;hydrate?
The InChIKey is KGMHNVXXWOSXSF-DABREVLYSA-N. The full InChI is InChI=1S/C8H13NO2.H2O/c9-7-5-2-1-4(3-5)6(7)8(10)11;/h4-7H,1-3,9H2,(H,10,11);1H2/t4-,5+,6-,7+;/m0./s1.
What are the key properties of (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid;hydrate?
(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid;hydrate has a molecular weight of 173.21 g/mol, XLogP of -0.38, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid;hydrate is sourced from PubChem (CID 69061735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).