tert-butyl (2R)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate

C19H25N5O4 — CID 124873958

IUPACtert-butyl (2R)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NCCn1nnc2ccccc2c1=O
InChIInChI=1S/C19H25N5O4/c1-19(2,3)28-18(27)23-11-6-9-15(23)16(25)20-10-12-24-17(26)13-7-4-5-8-14(13)21-22-24/h4-5,7-8,15H,6,9-12H2,1-3H3,(H,20,25)/t15-/m1/s1
InChIKeyBXWLUSWLPRVJBA-OAHLLOKOSA-N
MW387.44 g/mol
LogP1.31
Rot. Bonds4

About tert-butyl (2R)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 124873958) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is tert-butyl (2R)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID124873958
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Nametert-butyl (2R)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NCCn1nnc2ccccc2c1=O
InChIInChI=1S/C19H25N5O4/c1-19(2,3)28-18(27)23-11-6-9-15(23)16(25)20-10-12-24-17(26)13-7-4-5-8-14(13)21-22-24/h4-5,7-8,15H,6,9-12H2,1-3H3,(H,20,25)/t15-/m1/s1
InChIKeyBXWLUSWLPRVJBA-OAHLLOKOSA-N
XLogP1.31
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate (CID 124873958) is tert-butyl (2R)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NCCn1nnc2ccccc2c1=O.
What is the InChIKey of tert-butyl (2R)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is BXWLUSWLPRVJBA-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-19(2,3)28-18(27)23-11-6-9-15(23)16(25)20-10-12-24-17(26)13-7-4-5-8-14(13)21-22-24/h4-5,7-8,15H,6,9-12H2,1-3H3,(H,20,25)/t15-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 124873958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).