(2S,5R)-2-(2-hydroxyacetyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one

C17H20N2O4 — CID 139359935

IUPAC(2S,5R)-2-(2-hydroxyacetyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one
SMILESO=C(CO)[C@@H]1CC2(CC2)[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C17H20N2O4/c20-10-14(21)13-8-17(6-7-17)15-9-18(13)16(22)19(15)23-11-12-4-2-1-3-5-12/h1-5,13,15,20H,6-11H2/t13-,15-/m0/s1
InChIKeyNOFAPSYJJDXACV-ZFWWWQNUSA-N
MW316.36 g/mol
LogP1.34
Rot. Bonds5

About (2S,5R)-2-(2-hydroxyacetyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one

(2S,5R)-2-(2-hydroxyacetyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one (PubChem CID 139359935) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2S,5R)-2-(2-hydroxyacetyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one.

Molecular Properties

Compound Name(2S,5R)-2-(2-hydroxyacetyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one
PubChem CID139359935
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(2S,5R)-2-(2-hydroxyacetyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one
SMILESO=C(CO)[C@@H]1CC2(CC2)[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C17H20N2O4/c20-10-14(21)13-8-17(6-7-17)15-9-18(13)16(22)19(15)23-11-12-4-2-1-3-5-12/h1-5,13,15,20H,6-11H2/t13-,15-/m0/s1
InChIKeyNOFAPSYJJDXACV-ZFWWWQNUSA-N
XLogP1.34
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S,5S)-4,4-difluoro-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 162593498
methyl-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamic acid
CID 155337733
(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
(2S)-2-[(4R)-4-methyl-2-oxo-3-phenylmethoxyimidazolidin-1-yl]propanoic acid
CID 89169658
N'-(cyclopentanecarbonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 123709095
7-oxo-6-phenylmethoxy-N'-(3,3,3-trifluoropropanoyl)-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 123160682
(2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694033
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
tert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[(2S,5R)-7-oxo-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]carbamate
CID 155789528
(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
N-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 140620393

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(2-hydroxyacetyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one?
The IUPAC name of (2S,5R)-2-(2-hydroxyacetyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one (CID 139359935) is (2S,5R)-2-(2-hydroxyacetyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one.
What is the SMILES notation for (2S,5R)-2-(2-hydroxyacetyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one?
The canonical SMILES for (2S,5R)-2-(2-hydroxyacetyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one is O=C(CO)[C@@H]1CC2(CC2)[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of (2S,5R)-2-(2-hydroxyacetyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one?
The InChIKey is NOFAPSYJJDXACV-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H20N2O4/c20-10-14(21)13-8-17(6-7-17)15-9-18(13)16(22)19(15)23-11-12-4-2-1-3-5-12/h1-5,13,15,20H,6-11H2/t13-,15-/m0/s1.
What are the key properties of (2S,5R)-2-(2-hydroxyacetyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one?
(2S,5R)-2-(2-hydroxyacetyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one has a molecular weight of 316.36 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(2-hydroxyacetyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one is sourced from PubChem (CID 139359935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).