(1R,4R)-1-benzyl-4-(hydroxymethyl)-2-methyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione

C13H14N2O3S — CID 139587560

IUPAC(1R,4R)-1-benzyl-4-(hydroxymethyl)-2-methyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione
SMILESCN1C(=O)[C@]2(CO)NC(=O)[C@@]1(Cc1ccccc1)S2
InChIInChI=1S/C13H14N2O3S/c1-15-11(18)12(8-16)14-10(17)13(15,19-12)7-9-5-3-2-4-6-9/h2-6,16H,7-8H2,1H3,(H,14,17)/t12-,13-/m1/s1
InChIKeyQAZCSZSBGOKDMK-CHWSQXEVSA-N
MW278.33 g/mol
LogP-0.05
Rot. Bonds3

About (1R,4R)-1-benzyl-4-(hydroxymethyl)-2-methyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione

(1R,4R)-1-benzyl-4-(hydroxymethyl)-2-methyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione (PubChem CID 139587560) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is (1R,4R)-1-benzyl-4-(hydroxymethyl)-2-methyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione.

Molecular Properties

Compound Name(1R,4R)-1-benzyl-4-(hydroxymethyl)-2-methyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione
PubChem CID139587560
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name(1R,4R)-1-benzyl-4-(hydroxymethyl)-2-methyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione
SMILESCN1C(=O)[C@]2(CO)NC(=O)[C@@]1(Cc1ccccc1)S2
InChIInChI=1S/C13H14N2O3S/c1-15-11(18)12(8-16)14-10(17)13(15,19-12)7-9-5-3-2-4-6-9/h2-6,16H,7-8H2,1H3,(H,14,17)/t12-,13-/m1/s1
InChIKeyQAZCSZSBGOKDMK-CHWSQXEVSA-N
XLogP-0.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1-benzyl-4-(hydroxymethyl)-2-methyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione?
The IUPAC name of (1R,4R)-1-benzyl-4-(hydroxymethyl)-2-methyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione (CID 139587560) is (1R,4R)-1-benzyl-4-(hydroxymethyl)-2-methyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione.
What is the SMILES notation for (1R,4R)-1-benzyl-4-(hydroxymethyl)-2-methyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione?
The canonical SMILES for (1R,4R)-1-benzyl-4-(hydroxymethyl)-2-methyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione is CN1C(=O)[C@]2(CO)NC(=O)[C@@]1(Cc1ccccc1)S2.
What is the InChIKey of (1R,4R)-1-benzyl-4-(hydroxymethyl)-2-methyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione?
The InChIKey is QAZCSZSBGOKDMK-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-15-11(18)12(8-16)14-10(17)13(15,19-12)7-9-5-3-2-4-6-9/h2-6,16H,7-8H2,1H3,(H,14,17)/t12-,13-/m1/s1.
What are the key properties of (1R,4R)-1-benzyl-4-(hydroxymethyl)-2-methyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione?
(1R,4R)-1-benzyl-4-(hydroxymethyl)-2-methyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione has a molecular weight of 278.33 g/mol, XLogP of -0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1-benzyl-4-(hydroxymethyl)-2-methyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione is sourced from PubChem (CID 139587560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).