(1S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-4-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C14H19N5O4 — CID 87649486

IUPAC(1S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-4-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)C12C[C@@H](CN1c1ncc(C(=O)NO)cn1)N(C(=O)O)C2
InChIInChI=1S/C14H19N5O4/c1-8(2)14-3-10(18(7-14)13(21)22)6-19(14)12-15-4-9(5-16-12)11(20)17-23/h4-5,8,10,23H,3,6-7H2,1-2H3,(H,17,20)(H,21,22)/t10-,14?/m0/s1
InChIKeyGUDUPWZTPOQUAX-XLLULAGJSA-N
MW321.34 g/mol
LogP0.56
Rot. Bonds3

About (1S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-4-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-4-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 87649486) has the molecular formula C14H19N5O4 and a molecular weight of 321.34 g/mol. Its IUPAC name is (1S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-4-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-4-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID87649486
Molecular FormulaC14H19N5O4
Molecular Weight321.34 g/mol
Exact Mass321.14
IUPAC Name(1S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-4-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)C12C[C@@H](CN1c1ncc(C(=O)NO)cn1)N(C(=O)O)C2
InChIInChI=1S/C14H19N5O4/c1-8(2)14-3-10(18(7-14)13(21)22)6-19(14)12-15-4-9(5-16-12)11(20)17-23/h4-5,8,10,23H,3,6-7H2,1-2H3,(H,17,20)(H,21,22)/t10-,14?/m0/s1
InChIKeyGUDUPWZTPOQUAX-XLLULAGJSA-N
XLogP0.56
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 50.56
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (1S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-4-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-4-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 87649486) is (1S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-4-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-4-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-4-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)C12C[C@@H](CN1c1ncc(C(=O)NO)cn1)N(C(=O)O)C2.
What is the InChIKey of (1S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-4-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is GUDUPWZTPOQUAX-XLLULAGJSA-N. The full InChI is InChI=1S/C14H19N5O4/c1-8(2)14-3-10(18(7-14)13(21)22)6-19(14)12-15-4-9(5-16-12)11(20)17-23/h4-5,8,10,23H,3,6-7H2,1-2H3,(H,17,20)(H,21,22)/t10-,14?/m0/s1.
What are the key properties of (1S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-4-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-4-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 321.34 g/mol, XLogP of 0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-4-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 87649486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).