benzyl (1R)-5-[2-[5-(hydroxycarbamoyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[2.2.0]hexane-2-carboxylate

C20H22N4O4 — CID 143892303

IUPACbenzyl (1R)-5-[2-[5-(hydroxycarbamoyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[2.2.0]hexane-2-carboxylate
SMILESO=C(NO)c1cnc(CCC2C[C@@H]3C2CN3C(=O)OCc2ccccc2)nc1
InChIInChI=1S/C20H22N4O4/c25-19(23-27)15-9-21-18(22-10-15)7-6-14-8-17-16(14)11-24(17)20(26)28-12-13-4-2-1-3-5-13/h1-5,9-10,14,16-17,27H,6-8,11-12H2,(H,23,25)/t14?,16?,17-/m1/s1
InChIKeyUTOBBCWMNMDXQV-BDVYOWHSSA-N
MW382.42 g/mol
LogP2.19
Rot. Bonds6

About benzyl (1R)-5-[2-[5-(hydroxycarbamoyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[2.2.0]hexane-2-carboxylate

benzyl (1R)-5-[2-[5-(hydroxycarbamoyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[2.2.0]hexane-2-carboxylate (PubChem CID 143892303) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is benzyl (1R)-5-[2-[5-(hydroxycarbamoyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[2.2.0]hexane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1R)-5-[2-[5-(hydroxycarbamoyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[2.2.0]hexane-2-carboxylate
PubChem CID143892303
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Namebenzyl (1R)-5-[2-[5-(hydroxycarbamoyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[2.2.0]hexane-2-carboxylate
SMILESO=C(NO)c1cnc(CCC2C[C@@H]3C2CN3C(=O)OCc2ccccc2)nc1
InChIInChI=1S/C20H22N4O4/c25-19(23-27)15-9-21-18(22-10-15)7-6-14-8-17-16(14)11-24(17)20(26)28-12-13-4-2-1-3-5-13/h1-5,9-10,14,16-17,27H,6-8,11-12H2,(H,23,25)/t14?,16?,17-/m1/s1
InChIKeyUTOBBCWMNMDXQV-BDVYOWHSSA-N
XLogP2.19
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 25190333
benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-phenylpiperidine-1-carboxylate
CID 118005857
(3R,5S)-5-phenyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 102278836
(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
(3R,5S)-5-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 118495982
3-O-benzyl 2-O-methyl (1S,2S,5R,6S)-6-phenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 15513249
benzyl (1R,4S,5R,6R)-5-bromo-6-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 53305965
(3S,6R)-6-cyclobutyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 178194318
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
CID 131028084
benzyl (1R,4R,5R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 170323393
benzyl (1S,4S,6S)-6-(bromomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 125425578

Frequently Asked Questions

What is the IUPAC name of benzyl (1R)-5-[2-[5-(hydroxycarbamoyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[2.2.0]hexane-2-carboxylate?
The IUPAC name of benzyl (1R)-5-[2-[5-(hydroxycarbamoyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[2.2.0]hexane-2-carboxylate (CID 143892303) is benzyl (1R)-5-[2-[5-(hydroxycarbamoyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[2.2.0]hexane-2-carboxylate.
What is the SMILES notation for benzyl (1R)-5-[2-[5-(hydroxycarbamoyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[2.2.0]hexane-2-carboxylate?
The canonical SMILES for benzyl (1R)-5-[2-[5-(hydroxycarbamoyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[2.2.0]hexane-2-carboxylate is O=C(NO)c1cnc(CCC2C[C@@H]3C2CN3C(=O)OCc2ccccc2)nc1.
What is the InChIKey of benzyl (1R)-5-[2-[5-(hydroxycarbamoyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[2.2.0]hexane-2-carboxylate?
The InChIKey is UTOBBCWMNMDXQV-BDVYOWHSSA-N. The full InChI is InChI=1S/C20H22N4O4/c25-19(23-27)15-9-21-18(22-10-15)7-6-14-8-17-16(14)11-24(17)20(26)28-12-13-4-2-1-3-5-13/h1-5,9-10,14,16-17,27H,6-8,11-12H2,(H,23,25)/t14?,16?,17-/m1/s1.
What are the key properties of benzyl (1R)-5-[2-[5-(hydroxycarbamoyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[2.2.0]hexane-2-carboxylate?
benzyl (1R)-5-[2-[5-(hydroxycarbamoyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[2.2.0]hexane-2-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R)-5-[2-[5-(hydroxycarbamoyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[2.2.0]hexane-2-carboxylate is sourced from PubChem (CID 143892303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).