tert-butyl (3R)-3-[5-amino-4-cyano-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate

C23H30N6O3 — CID 118669591

IUPACtert-butyl (3R)-3-[5-amino-4-cyano-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCN1CC(c2nn([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c(N)c2C#N)Oc2ccccc21
InChIInChI=1S/C23H30N6O3/c1-23(2,3)32-22(30)28-11-7-8-15(13-28)29-21(25)16(12-24)20(26-29)19-14-27(4)17-9-5-6-10-18(17)31-19/h5-6,9-10,15,19H,7-8,11,13-14,25H2,1-4H3/t15-,19?/m1/s1
InChIKeyKUKNTQUURXZLPG-NYRJJRHWSA-N
MW438.53 g/mol
LogP3.48
Rot. Bonds2

About tert-butyl (3R)-3-[5-amino-4-cyano-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[5-amino-4-cyano-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 118669591) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is tert-butyl (3R)-3-[5-amino-4-cyano-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[5-amino-4-cyano-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID118669591
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Nametert-butyl (3R)-3-[5-amino-4-cyano-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCN1CC(c2nn([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c(N)c2C#N)Oc2ccccc21
InChIInChI=1S/C23H30N6O3/c1-23(2,3)32-22(30)28-11-7-8-15(13-28)29-21(25)16(12-24)20(26-29)19-14-27(4)17-9-5-6-10-18(17)31-19/h5-6,9-10,15,19H,7-8,11,13-14,25H2,1-4H3/t15-,19?/m1/s1
InChIKeyKUKNTQUURXZLPG-NYRJJRHWSA-N
XLogP3.48
TPSA109.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3R)-3-[5-amino-4-cyano-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[5-amino-4-cyano-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[5-amino-4-cyano-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate (CID 118669591) is tert-butyl (3R)-3-[5-amino-4-cyano-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[5-amino-4-cyano-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[5-amino-4-cyano-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate is CN1CC(c2nn([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c(N)c2C#N)Oc2ccccc21.
What is the InChIKey of tert-butyl (3R)-3-[5-amino-4-cyano-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is KUKNTQUURXZLPG-NYRJJRHWSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-23(2,3)32-22(30)28-11-7-8-15(13-28)29-21(25)16(12-24)20(26-29)19-14-27(4)17-9-5-6-10-18(17)31-19/h5-6,9-10,15,19H,7-8,11,13-14,25H2,1-4H3/t15-,19?/m1/s1.
What are the key properties of tert-butyl (3R)-3-[5-amino-4-cyano-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[5-amino-4-cyano-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[5-amino-4-cyano-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118669591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).