(1R,6S)-8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid

C12H15ClN4O2 — CID 122668578

IUPAC(1R,6S)-8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid
SMILESO=C(O)N1CC[C@H]2CN(Cc3cnc(Cl)nc3)[C@H]2C1
InChIInChI=1S/C12H15ClN4O2/c13-11-14-3-8(4-15-11)5-17-6-9-1-2-16(12(18)19)7-10(9)17/h3-4,9-10H,1-2,5-7H2,(H,18,19)/t9-,10-/m0/s1
InChIKeyZMWPIILBIJCJKG-UWVGGRQHSA-N
MW282.73 g/mol
LogP1.31
Rot. Bonds2

About (1R,6S)-8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid

(1R,6S)-8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 122668578) has the molecular formula C12H15ClN4O2 and a molecular weight of 282.73 g/mol. Its IUPAC name is (1R,6S)-8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID122668578
Molecular FormulaC12H15ClN4O2
Molecular Weight282.73 g/mol
Exact Mass282.09
IUPAC Name(1R,6S)-8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid
SMILESO=C(O)N1CC[C@H]2CN(Cc3cnc(Cl)nc3)[C@H]2C1
InChIInChI=1S/C12H15ClN4O2/c13-11-14-3-8(4-15-11)5-17-6-9-1-2-16(12(18)19)7-10(9)17/h3-4,9-10H,1-2,5-7H2,(H,18,19)/t9-,10-/m0/s1
InChIKeyZMWPIILBIJCJKG-UWVGGRQHSA-N
XLogP1.31
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (1R,6S)-8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid (CID 122668578) is (1R,6S)-8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (1R,6S)-8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (1R,6S)-8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid is O=C(O)N1CC[C@H]2CN(Cc3cnc(Cl)nc3)[C@H]2C1.
What is the InChIKey of (1R,6S)-8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is ZMWPIILBIJCJKG-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H15ClN4O2/c13-11-14-3-8(4-15-11)5-17-6-9-1-2-16(12(18)19)7-10(9)17/h3-4,9-10H,1-2,5-7H2,(H,18,19)/t9-,10-/m0/s1.
What are the key properties of (1R,6S)-8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid?
(1R,6S)-8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 282.73 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 122668578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).