(1R,2R,3S,4S)-2-amino-3-chlorobicyclo[2.2.1]heptane-2-carboxylic acid

C8H12ClNO2 — CID 93288931

IUPAC(1R,2R,3S,4S)-2-amino-3-chlorobicyclo[2.2.1]heptane-2-carboxylic acid
SMILESN[C@@]1(C(=O)O)[C@@H]2CC[C@@H](C2)[C@@H]1Cl
InChIInChI=1S/C8H12ClNO2/c9-6-4-1-2-5(3-4)8(6,10)7(11)12/h4-6H,1-3,10H2,(H,11,12)/t4-,5+,6-,8-/m0/s1
InChIKeyADCLTCKSXCLVBV-GCJQMDKQSA-N
MW189.64 g/mol
LogP0.81
Rot. Bonds1

About (1R,2R,3S,4S)-2-amino-3-chlorobicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,3S,4S)-2-amino-3-chlorobicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 93288931) has the molecular formula C8H12ClNO2 and a molecular weight of 189.64 g/mol. Its IUPAC name is (1R,2R,3S,4S)-2-amino-3-chlorobicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4S)-2-amino-3-chlorobicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID93288931
Molecular FormulaC8H12ClNO2
Molecular Weight189.64 g/mol
Exact Mass189.06
IUPAC Name(1R,2R,3S,4S)-2-amino-3-chlorobicyclo[2.2.1]heptane-2-carboxylic acid
SMILESN[C@@]1(C(=O)O)[C@@H]2CC[C@@H](C2)[C@@H]1Cl
InChIInChI=1S/C8H12ClNO2/c9-6-4-1-2-5(3-4)8(6,10)7(11)12/h4-6H,1-3,10H2,(H,11,12)/t4-,5+,6-,8-/m0/s1
InChIKeyADCLTCKSXCLVBV-GCJQMDKQSA-N
XLogP0.81
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-aminobicyclo[3.3.1]nonane-9-carboxylic acid
CID 4866632
(1S,2S,3S,4R)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 7096076
(1S,2S,5S,6R)-6-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride
CID 73357649
(1S,2R,4S)-2-aminobicyclo[2.2.1]heptane-2-carboxylic acid
CID 98050178
(2R)-2-aminobicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
CID 164889497
3-amino-2,6-dimethylbicyclo[2.2.1]heptane-1,3-dicarboxylic acid
CID 23439370
4-cyclopropyl-1-methylcyclohexane-1-carboxylic acid
CID 175206014
4-(4,4-dicarboxycyclohexyl)cyclohexane-1,1-dicarboxylic acid
CID 69129361
7-methylbicyclo[2.2.1]heptane-7-carboxylic acid
CID 58749444
1-[(1S,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
CID 98051573
(2R,7S)-2-chloroadamantane-1-carboxylic acid
CID 130898184
(1R,2R,6S)-2-aminobicyclo[4.1.0]heptane-2-carboxylic acid
CID 124709963

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-2-amino-3-chlorobicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4S)-2-amino-3-chlorobicyclo[2.2.1]heptane-2-carboxylic acid (CID 93288931) is (1R,2R,3S,4S)-2-amino-3-chlorobicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4S)-2-amino-3-chlorobicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4S)-2-amino-3-chlorobicyclo[2.2.1]heptane-2-carboxylic acid is N[C@@]1(C(=O)O)[C@@H]2CC[C@@H](C2)[C@@H]1Cl.
What is the InChIKey of (1R,2R,3S,4S)-2-amino-3-chlorobicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ADCLTCKSXCLVBV-GCJQMDKQSA-N. The full InChI is InChI=1S/C8H12ClNO2/c9-6-4-1-2-5(3-4)8(6,10)7(11)12/h4-6H,1-3,10H2,(H,11,12)/t4-,5+,6-,8-/m0/s1.
What are the key properties of (1R,2R,3S,4S)-2-amino-3-chlorobicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,3S,4S)-2-amino-3-chlorobicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 189.64 g/mol, XLogP of 0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-2-amino-3-chlorobicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 93288931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).