(1S,2R,4S)-2-(aminomethyl)-5-chloro-7-oxabicyclo[2.2.1]hept-5-en-2-ol

C7H10ClNO2 — CID 131007792

IUPAC(1S,2R,4S)-2-(aminomethyl)-5-chloro-7-oxabicyclo[2.2.1]hept-5-en-2-ol
SMILESNC[C@]1(O)C[C@@H]2O[C@H]1C=C2Cl
InChIInChI=1S/C7H10ClNO2/c8-4-1-6-7(10,3-9)2-5(4)11-6/h1,5-6,10H,2-3,9H2/t5-,6-,7+/m0/s1
InChIKeyRKYFPQLQAOZPJG-LYFYHCNISA-N
MW175.62 g/mol
LogP-0.03
Rot. Bonds1

About (1S,2R,4S)-2-(aminomethyl)-5-chloro-7-oxabicyclo[2.2.1]hept-5-en-2-ol

(1S,2R,4S)-2-(aminomethyl)-5-chloro-7-oxabicyclo[2.2.1]hept-5-en-2-ol (PubChem CID 131007792) has the molecular formula C7H10ClNO2 and a molecular weight of 175.62 g/mol. Its IUPAC name is (1S,2R,4S)-2-(aminomethyl)-5-chloro-7-oxabicyclo[2.2.1]hept-5-en-2-ol.

Molecular Properties

Compound Name(1S,2R,4S)-2-(aminomethyl)-5-chloro-7-oxabicyclo[2.2.1]hept-5-en-2-ol
PubChem CID131007792
Molecular FormulaC7H10ClNO2
Molecular Weight175.62 g/mol
Exact Mass175.04
IUPAC Name(1S,2R,4S)-2-(aminomethyl)-5-chloro-7-oxabicyclo[2.2.1]hept-5-en-2-ol
SMILESNC[C@]1(O)C[C@@H]2O[C@H]1C=C2Cl
InChIInChI=1S/C7H10ClNO2/c8-4-1-6-7(10,3-9)2-5(4)11-6/h1,5-6,10H,2-3,9H2/t5-,6-,7+/m0/s1
InChIKeyRKYFPQLQAOZPJG-LYFYHCNISA-N
XLogP-0.03
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.62
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-2-(aminomethyl)-5-chloro-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
The IUPAC name of (1S,2R,4S)-2-(aminomethyl)-5-chloro-7-oxabicyclo[2.2.1]hept-5-en-2-ol (CID 131007792) is (1S,2R,4S)-2-(aminomethyl)-5-chloro-7-oxabicyclo[2.2.1]hept-5-en-2-ol.
What is the SMILES notation for (1S,2R,4S)-2-(aminomethyl)-5-chloro-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
The canonical SMILES for (1S,2R,4S)-2-(aminomethyl)-5-chloro-7-oxabicyclo[2.2.1]hept-5-en-2-ol is NC[C@]1(O)C[C@@H]2O[C@H]1C=C2Cl.
What is the InChIKey of (1S,2R,4S)-2-(aminomethyl)-5-chloro-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
The InChIKey is RKYFPQLQAOZPJG-LYFYHCNISA-N. The full InChI is InChI=1S/C7H10ClNO2/c8-4-1-6-7(10,3-9)2-5(4)11-6/h1,5-6,10H,2-3,9H2/t5-,6-,7+/m0/s1.
What are the key properties of (1S,2R,4S)-2-(aminomethyl)-5-chloro-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
(1S,2R,4S)-2-(aminomethyl)-5-chloro-7-oxabicyclo[2.2.1]hept-5-en-2-ol has a molecular weight of 175.62 g/mol, XLogP of -0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-2-(aminomethyl)-5-chloro-7-oxabicyclo[2.2.1]hept-5-en-2-ol is sourced from PubChem (CID 131007792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).