(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid

C14H16N2O4 — CID 89169654

IUPAC(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCC2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C14H16N2O4/c17-13(18)12-7-6-11-8-15(12)14(19)16(11)20-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,17,18)/t11?,12-/m0/s1
InChIKeyUMHGLONVYIYIOU-KIYNQFGBSA-N
MW276.29 g/mol
LogP1.47
Rot. Bonds4

About (2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid

(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 89169654) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is (2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID89169654
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCC2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C14H16N2O4/c17-13(18)12-7-6-11-8-15(12)14(19)16(11)20-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,17,18)/t11?,12-/m0/s1
InChIKeyUMHGLONVYIYIOU-KIYNQFGBSA-N
XLogP1.47
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;bis(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid)
CID 167606100
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
N'-(cyclopentanecarbonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 123709095
cyclohexanamine;(2S,5R)-N-cyclohexyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 157143758
N-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 140620393
(2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694033
(2S,5R)-7-oxo-6-phenylmethoxy-N-propyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 166570955
(2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 144643530
(2S,5R)-N'-butanoyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 135242970
2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]benzamide
CID 170348807
(2S,5R)-7-oxo-N-(2-oxobutyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;propanehydrazide
CID 160915524
7-oxo-6-phenylmethoxy-N'-(3,3,3-trifluoropropanoyl)-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 123160682

Frequently Asked Questions

What is the IUPAC name of (2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 89169654) is (2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid is O=C(O)[C@@H]1CCC2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of (2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is UMHGLONVYIYIOU-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H16N2O4/c17-13(18)12-7-6-11-8-15(12)14(19)16(11)20-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,17,18)/t11?,12-/m0/s1.
What are the key properties of (2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 89169654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).