N-[amino-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-1,3-oxazole-5-carboxamide

C18H19N5O4 — CID 172854502

IUPACN-[amino-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-1,3-oxazole-5-carboxamide
SMILESN/C(=N\C(=O)c1cnco1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C18H19N5O4/c19-16(21-17(24)15-8-20-11-26-15)14-7-6-13-9-22(14)18(25)23(13)27-10-12-4-2-1-3-5-12/h1-5,8,11,13-14H,6-7,9-10H2,(H2,19,21,24)/t13-,14+/m1/s1
InChIKeyYMYMCUPUTNLGSH-KGLIPLIRSA-N
MW369.38 g/mol
LogP1.57
Rot. Bonds5

About N-[amino-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-1,3-oxazole-5-carboxamide

N-[amino-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-1,3-oxazole-5-carboxamide (PubChem CID 172854502) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is N-[amino-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[amino-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-1,3-oxazole-5-carboxamide
PubChem CID172854502
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC NameN-[amino-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-1,3-oxazole-5-carboxamide
SMILESN/C(=N\C(=O)c1cnco1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C18H19N5O4/c19-16(21-17(24)15-8-20-11-26-15)14-7-6-13-9-22(14)18(25)23(13)27-10-12-4-2-1-3-5-12/h1-5,8,11,13-14H,6-7,9-10H2,(H2,19,21,24)/t13-,14+/m1/s1
InChIKeyYMYMCUPUTNLGSH-KGLIPLIRSA-N
XLogP1.57
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[amino-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-1,3-oxazole-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
(2S,5R)-N'-cyclopropylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 172722004
(2S,5R)-N'-(azetidin-1-ylsulfonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432320
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
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
7-oxo-6-phenylmethoxy-N'-pyridin-3-yl-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 123822552
N'-(cyclopentanecarbonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 123709095
(2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 144643530
(2S,5R)-7-oxo-6-phenylmethoxy-N-propyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 166570955
(2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694033
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 N-[amino-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[amino-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-1,3-oxazole-5-carboxamide (CID 172854502) is N-[amino-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[amino-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[amino-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-1,3-oxazole-5-carboxamide is N/C(=N\C(=O)c1cnco1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of N-[amino-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-1,3-oxazole-5-carboxamide?
The InChIKey is YMYMCUPUTNLGSH-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H19N5O4/c19-16(21-17(24)15-8-20-11-26-15)14-7-6-13-9-22(14)18(25)23(13)27-10-12-4-2-1-3-5-12/h1-5,8,11,13-14H,6-7,9-10H2,(H2,19,21,24)/t13-,14+/m1/s1.
What are the key properties of N-[amino-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-1,3-oxazole-5-carboxamide?
N-[amino-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-1,3-oxazole-5-carboxamide has a molecular weight of 369.38 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 172854502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).