(1S)-5-(3-amino-2-hydroxypropyl)cyclohex-2-ene-1,2-diol

C9H17NO3 — CID 138566907

IUPAC(1S)-5-(3-amino-2-hydroxypropyl)cyclohex-2-ene-1,2-diol
SMILESNCC(O)CC1CC=C(O)[C@@H](O)C1
InChIInChI=1S/C9H17NO3/c10-5-7(11)3-6-1-2-8(12)9(13)4-6/h2,6-7,9,11-13H,1,3-5,10H2/t6?,7?,9-/m0/s1
InChIKeyHKJQPQUSXSBUAK-IEIXJENWSA-N
MW187.24 g/mol
LogP-0.09
Rot. Bonds3

About (1S)-5-(3-amino-2-hydroxypropyl)cyclohex-2-ene-1,2-diol

(1S)-5-(3-amino-2-hydroxypropyl)cyclohex-2-ene-1,2-diol (PubChem CID 138566907) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (1S)-5-(3-amino-2-hydroxypropyl)cyclohex-2-ene-1,2-diol.

Molecular Properties

Compound Name(1S)-5-(3-amino-2-hydroxypropyl)cyclohex-2-ene-1,2-diol
PubChem CID138566907
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(1S)-5-(3-amino-2-hydroxypropyl)cyclohex-2-ene-1,2-diol
SMILESNCC(O)CC1CC=C(O)[C@@H](O)C1
InChIInChI=1S/C9H17NO3/c10-5-7(11)3-6-1-2-8(12)9(13)4-6/h2,6-7,9,11-13H,1,3-5,10H2/t6?,7?,9-/m0/s1
InChIKeyHKJQPQUSXSBUAK-IEIXJENWSA-N
XLogP-0.09
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-5-(3-amino-2-hydroxypropyl)cyclohex-2-ene-1,2-diol?
The IUPAC name of (1S)-5-(3-amino-2-hydroxypropyl)cyclohex-2-ene-1,2-diol (CID 138566907) is (1S)-5-(3-amino-2-hydroxypropyl)cyclohex-2-ene-1,2-diol.
What is the SMILES notation for (1S)-5-(3-amino-2-hydroxypropyl)cyclohex-2-ene-1,2-diol?
The canonical SMILES for (1S)-5-(3-amino-2-hydroxypropyl)cyclohex-2-ene-1,2-diol is NCC(O)CC1CC=C(O)[C@@H](O)C1.
What is the InChIKey of (1S)-5-(3-amino-2-hydroxypropyl)cyclohex-2-ene-1,2-diol?
The InChIKey is HKJQPQUSXSBUAK-IEIXJENWSA-N. The full InChI is InChI=1S/C9H17NO3/c10-5-7(11)3-6-1-2-8(12)9(13)4-6/h2,6-7,9,11-13H,1,3-5,10H2/t6?,7?,9-/m0/s1.
What are the key properties of (1S)-5-(3-amino-2-hydroxypropyl)cyclohex-2-ene-1,2-diol?
(1S)-5-(3-amino-2-hydroxypropyl)cyclohex-2-ene-1,2-diol has a molecular weight of 187.24 g/mol, XLogP of -0.09, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-(3-amino-2-hydroxypropyl)cyclohex-2-ene-1,2-diol is sourced from PubChem (CID 138566907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).