tert-butyl (1R,4S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C15H21N5O4 — CID 44538484

IUPACtert-butyl (1R,4S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]1CN2c1ncc(C(=O)NO)cn1
InChIInChI=1S/C15H21N5O4/c1-15(2,3)24-14(22)20-8-10-4-11(20)7-19(10)13-16-5-9(6-17-13)12(21)18-23/h5-6,10-11,23H,4,7-8H2,1-3H3,(H,18,21)/t10-,11+/m0/s1
InChIKeyNRBAZKDRIMHAMP-WDEREUQCSA-N
MW335.36 g/mol
LogP0.79
Rot. Bonds2

About tert-butyl (1R,4S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,4S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 44538484) has the molecular formula C15H21N5O4 and a molecular weight of 335.36 g/mol. Its IUPAC name is tert-butyl (1R,4S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID44538484
Molecular FormulaC15H21N5O4
Molecular Weight335.36 g/mol
Exact Mass335.16
IUPAC Nametert-butyl (1R,4S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]1CN2c1ncc(C(=O)NO)cn1
InChIInChI=1S/C15H21N5O4/c1-15(2,3)24-14(22)20-8-10-4-11(20)7-19(10)13-16-5-9(6-17-13)12(21)18-23/h5-6,10-11,23H,4,7-8H2,1-3H3,(H,18,21)/t10-,11+/m0/s1
InChIKeyNRBAZKDRIMHAMP-WDEREUQCSA-N
XLogP0.79
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66939922
oxan-4-yl (1R,4R)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59783797
benzyl 5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 25190333
N-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide
CID 75045116
2-[(4S)-5-(cyclohexanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide
CID 87368073
2-[(1S,4R)-5-(cyclohexanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide
CID 44538381
N-hydroxy-2-[5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide
CID 25190149
N-hydroxy-2-[(1S,4R)-5-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide
CID 44538487
tert-butyl (1S,4R)-5-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 51029878
tert-butyl (1S,4R)-5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 155222967
N-hydroxy-2-[(1R,4R)-5-[4-(trifluoromethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide
CID 59783770
tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11435798

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 44538484) is tert-butyl (1R,4S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]1CN2c1ncc(C(=O)NO)cn1.
What is the InChIKey of tert-butyl (1R,4S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NRBAZKDRIMHAMP-WDEREUQCSA-N. The full InChI is InChI=1S/C15H21N5O4/c1-15(2,3)24-14(22)20-8-10-4-11(20)7-19(10)13-16-5-9(6-17-13)12(21)18-23/h5-6,10-11,23H,4,7-8H2,1-3H3,(H,18,21)/t10-,11+/m0/s1.
What are the key properties of tert-butyl (1R,4S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,4S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 44538484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).