(1S,6R)-3-(2-hydroxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione

C7H10N2O3 — CID 10511344

IUPAC(1S,6R)-3-(2-hydroxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
SMILESO=C1NN(CCO)C(=O)[C@H]2C[C@@H]12
InChIInChI=1S/C7H10N2O3/c10-2-1-9-7(12)5-3-4(5)6(11)8-9/h4-5,10H,1-3H2,(H,8,11)/t4-,5+/m1/s1
InChIKeyPTODREDTTXHPOH-UHNVWZDZSA-N
MW170.17 g/mol
LogP-1.51
Rot. Bonds2

About (1S,6R)-3-(2-hydroxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione

(1S,6R)-3-(2-hydroxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione (PubChem CID 10511344) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is (1S,6R)-3-(2-hydroxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione.

Molecular Properties

Compound Name(1S,6R)-3-(2-hydroxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
PubChem CID10511344
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name(1S,6R)-3-(2-hydroxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
SMILESO=C1NN(CCO)C(=O)[C@H]2C[C@@H]12
InChIInChI=1S/C7H10N2O3/c10-2-1-9-7(12)5-3-4(5)6(11)8-9/h4-5,10H,1-3H2,(H,8,11)/t4-,5+/m1/s1
InChIKeyPTODREDTTXHPOH-UHNVWZDZSA-N
XLogP-1.51
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-1.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Butyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10773775
(+/-)-3-Isobutyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 19936397
3-(2-Hydroxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 85166730
3-(2-Methoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 85271865
(1S,6R)-3-(2-methylpropyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10511637
(1S,6R)-3-(2-methoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10797567

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3-(2-hydroxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
The IUPAC name of (1S,6R)-3-(2-hydroxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione (CID 10511344) is (1S,6R)-3-(2-hydroxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione.
What is the SMILES notation for (1S,6R)-3-(2-hydroxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
The canonical SMILES for (1S,6R)-3-(2-hydroxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione is O=C1NN(CCO)C(=O)[C@H]2C[C@@H]12.
What is the InChIKey of (1S,6R)-3-(2-hydroxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
The InChIKey is PTODREDTTXHPOH-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H10N2O3/c10-2-1-9-7(12)5-3-4(5)6(11)8-9/h4-5,10H,1-3H2,(H,8,11)/t4-,5+/m1/s1.
What are the key properties of (1S,6R)-3-(2-hydroxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
(1S,6R)-3-(2-hydroxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione has a molecular weight of 170.17 g/mol, XLogP of -1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-(2-hydroxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione is sourced from PubChem (CID 10511344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).