(2S,5R)-2-[5-[2-(azetidin-3-ylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one

C15H23N5O2 — CID 157242110

IUPAC(2S,5R)-2-[5-[2-(azetidin-3-ylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCN1C(=O)N2C[C@H]1CC[C@H]2c1cc(CCNC2CNC2)on1
InChIInChI=1S/C15H23N5O2/c1-19-11-2-3-14(20(9-11)15(19)21)13-6-12(22-18-13)4-5-17-10-7-16-8-10/h6,10-11,14,16-17H,2-5,7-9H2,1H3/t11-,14+/m1/s1
InChIKeyPIEZSOMUGNKRND-RISCZKNCSA-N
MW305.38 g/mol
LogP0.35
Rot. Bonds5

About (2S,5R)-2-[5-[2-(azetidin-3-ylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one

(2S,5R)-2-[5-[2-(azetidin-3-ylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 157242110) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (2S,5R)-2-[5-[2-(azetidin-3-ylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2S,5R)-2-[5-[2-(azetidin-3-ylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID157242110
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Name(2S,5R)-2-[5-[2-(azetidin-3-ylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCN1C(=O)N2C[C@H]1CC[C@H]2c1cc(CCNC2CNC2)on1
InChIInChI=1S/C15H23N5O2/c1-19-11-2-3-14(20(9-11)15(19)21)13-6-12(22-18-13)4-5-17-10-7-16-8-10/h6,10-11,14,16-17H,2-5,7-9H2,1H3/t11-,14+/m1/s1
InChIKeyPIEZSOMUGNKRND-RISCZKNCSA-N
XLogP0.35
TPSA73.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[5-[2-(azetidin-3-ylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2S,5R)-2-[5-[2-(azetidin-3-ylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one (CID 157242110) is (2S,5R)-2-[5-[2-(azetidin-3-ylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2S,5R)-2-[5-[2-(azetidin-3-ylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2S,5R)-2-[5-[2-(azetidin-3-ylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one is CN1C(=O)N2C[C@H]1CC[C@H]2c1cc(CCNC2CNC2)on1.
What is the InChIKey of (2S,5R)-2-[5-[2-(azetidin-3-ylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is PIEZSOMUGNKRND-RISCZKNCSA-N. The full InChI is InChI=1S/C15H23N5O2/c1-19-11-2-3-14(20(9-11)15(19)21)13-6-12(22-18-13)4-5-17-10-7-16-8-10/h6,10-11,14,16-17H,2-5,7-9H2,1H3/t11-,14+/m1/s1.
What are the key properties of (2S,5R)-2-[5-[2-(azetidin-3-ylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one?
(2S,5R)-2-[5-[2-(azetidin-3-ylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 305.38 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[5-[2-(azetidin-3-ylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 157242110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).