tert-butyl pyrrolidine-1-carboxylate;4-[1-methyl-5-(4-methylphenyl)-2-oxo-3H-pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

C31H34N4O3 — CID 142474961

IUPACtert-butyl pyrrolidine-1-carboxylate;4-[1-methyl-5-(4-methylphenyl)-2-oxo-3H-pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCC(C)(C)OC(=O)N1CCCC1.Cc1ccc(-c2ncc3c(c2-c2ccc(C#N)cc2)CC(=O)N3C)cc1
InChIInChI=1S/C22H17N3O.C9H17NO2/c1-14-3-7-17(8-4-14)22-21(16-9-5-15(12-23)6-10-16)18-11-20(26)25(2)19(18)13-24-22;1-9(2,3)12-8(11)10-6-4-5-7-10/h3-10,13H,11H2,1-2H3;4-7H2,1-3H3
InChIKeyQRLDKZOMKKVYSH-UHFFFAOYSA-N
MW510.64 g/mol
LogP6.13
Rot. Bonds2

About tert-butyl pyrrolidine-1-carboxylate;4-[1-methyl-5-(4-methylphenyl)-2-oxo-3H-pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

tert-butyl pyrrolidine-1-carboxylate;4-[1-methyl-5-(4-methylphenyl)-2-oxo-3H-pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 142474961) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is tert-butyl pyrrolidine-1-carboxylate;4-[1-methyl-5-(4-methylphenyl)-2-oxo-3H-pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Nametert-butyl pyrrolidine-1-carboxylate;4-[1-methyl-5-(4-methylphenyl)-2-oxo-3H-pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID142474961
Molecular FormulaC31H34N4O3
Molecular Weight510.64 g/mol
Exact Mass510.26
IUPAC Nametert-butyl pyrrolidine-1-carboxylate;4-[1-methyl-5-(4-methylphenyl)-2-oxo-3H-pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCC(C)(C)OC(=O)N1CCCC1.Cc1ccc(-c2ncc3c(c2-c2ccc(C#N)cc2)CC(=O)N3C)cc1
InChIInChI=1S/C22H17N3O.C9H17NO2/c1-14-3-7-17(8-4-14)22-21(16-9-5-15(12-23)6-10-16)18-11-20(26)25(2)19(18)13-24-22;1-9(2,3)12-8(11)10-6-4-5-7-10/h3-10,13H,11H2,1-2H3;4-7H2,1-3H3
InChIKeyQRLDKZOMKKVYSH-UHFFFAOYSA-N
XLogP6.13
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl pyrrolidine-1-carboxylate;4-[1-methyl-5-(4-methylphenyl)-2-oxo-3H-pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of tert-butyl pyrrolidine-1-carboxylate;4-[1-methyl-5-(4-methylphenyl)-2-oxo-3H-pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 142474961) is tert-butyl pyrrolidine-1-carboxylate;4-[1-methyl-5-(4-methylphenyl)-2-oxo-3H-pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for tert-butyl pyrrolidine-1-carboxylate;4-[1-methyl-5-(4-methylphenyl)-2-oxo-3H-pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for tert-butyl pyrrolidine-1-carboxylate;4-[1-methyl-5-(4-methylphenyl)-2-oxo-3H-pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is CC(C)(C)OC(=O)N1CCCC1.Cc1ccc(-c2ncc3c(c2-c2ccc(C#N)cc2)CC(=O)N3C)cc1.
What is the InChIKey of tert-butyl pyrrolidine-1-carboxylate;4-[1-methyl-5-(4-methylphenyl)-2-oxo-3H-pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is QRLDKZOMKKVYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O.C9H17NO2/c1-14-3-7-17(8-4-14)22-21(16-9-5-15(12-23)6-10-16)18-11-20(26)25(2)19(18)13-24-22;1-9(2,3)12-8(11)10-6-4-5-7-10/h3-10,13H,11H2,1-2H3;4-7H2,1-3H3.
What are the key properties of tert-butyl pyrrolidine-1-carboxylate;4-[1-methyl-5-(4-methylphenyl)-2-oxo-3H-pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
tert-butyl pyrrolidine-1-carboxylate;4-[1-methyl-5-(4-methylphenyl)-2-oxo-3H-pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 510.64 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl pyrrolidine-1-carboxylate;4-[1-methyl-5-(4-methylphenyl)-2-oxo-3H-pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 142474961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).