(2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one

C15H18F2N2O2 — CID 146362147

IUPAC(2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCC(F)(F)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C15H18F2N2O2/c1-15(16,17)13-8-7-12-9-18(13)14(20)19(12)21-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13+/m1/s1
InChIKeyBKYHGEDJBROPAA-OLZOCXBDSA-N
MW296.32 g/mol
LogP3.04
Rot. Bonds4

About (2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one

(2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 146362147) has the molecular formula C15H18F2N2O2 and a molecular weight of 296.32 g/mol. Its IUPAC name is (2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID146362147
Molecular FormulaC15H18F2N2O2
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name(2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCC(F)(F)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C15H18F2N2O2/c1-15(16,17)13-8-7-12-9-18(13)14(20)19(12)21-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13+/m1/s1
InChIKeyBKYHGEDJBROPAA-OLZOCXBDSA-N
XLogP3.04
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (CID 146362147) is (2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is CC(F)(F)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of (2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is BKYHGEDJBROPAA-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H18F2N2O2/c1-15(16,17)13-8-7-12-9-18(13)14(20)19(12)21-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of (2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
(2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 296.32 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 146362147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).