tert-butyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate

C22H30N4O4 — CID 167074923

IUPACtert-butyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C22H30N4O4/c1-15(2)25(21(29)30-22(3,4)5)14-19(27)26-13-16(11-18(26)12-23)20(28)24-17-9-7-6-8-10-17/h6-10,15-16,18H,11,13-14H2,1-5H3,(H,24,28)
InChIKeyMVANHAUQSMFGEE-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.01
Rot. Bonds5

About tert-butyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate

tert-butyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate (PubChem CID 167074923) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is tert-butyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
PubChem CID167074923
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Nametert-butyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C22H30N4O4/c1-15(2)25(21(29)30-22(3,4)5)14-19(27)26-13-16(11-18(26)12-23)20(28)24-17-9-7-6-8-10-17/h6-10,15-16,18H,11,13-14H2,1-5H3,(H,24,28)
InChIKeyMVANHAUQSMFGEE-UHFFFAOYSA-N
XLogP3.01
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
CID 167075310
N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-hydroxy-2-methylpropyl)-N'-methylpropanediamide;2-methylpropane
CID 168880647
5-cyano-1-[2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide
CID 163372804
5-cyano-1-[2-[2-[(2,2-difluoro-3-methylbutanoyl)amino]propanoyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide;2-methylpropane
CID 167446095
N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide
CID 166487967
5-cyano-1-(3-oxopropanoyl)-N-phenylpyrrolidine-3-carboxamide
CID 166487898
(5S)-1-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
CID 167075561
1-[2-[[3-amino-2-(tert-butyliminomethyl)prop-2-enoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
CID 174008983
benzyl N-[1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 163372771
5-cyano-1-N-cyclopropyl-3-N-phenylpyrrolidine-1,3-dicarboxamide;ethane
CID 168892814
5-cyano-1-N-cyclopropyl-3-N-phenylpyrrolidine-1,3-dicarboxamide
CID 168892815
N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N,1-dimethylindazole-6-carboxamide
CID 163372830

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate (CID 167074923) is tert-butyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate is CC(C)N(CC(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate?
The InChIKey is MVANHAUQSMFGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-15(2)25(21(29)30-22(3,4)5)14-19(27)26-13-16(11-18(26)12-23)20(28)24-17-9-7-6-8-10-17/h6-10,15-16,18H,11,13-14H2,1-5H3,(H,24,28).
What are the key properties of tert-butyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate?
tert-butyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate has a molecular weight of 414.51 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 167074923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).