tert-butyl (4S)-4-amino-2-[[2-cyano-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

C22H25N5O4 — CID 70966238

IUPACtert-butyl (4S)-4-amino-2-[[2-cyano-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N)CC1C(=O)Nc1ccc(-n2ccccc2=O)cc1C#N
InChIInChI=1S/C22H25N5O4/c1-22(2,3)31-21(30)27-13-15(24)11-18(27)20(29)25-17-8-7-16(10-14(17)12-23)26-9-5-4-6-19(26)28/h4-10,15,18H,11,13,24H2,1-3H3,(H,25,29)/t15-,18?/m0/s1
InChIKeyCERVVBCOBYROOP-BUSXIPJBSA-N
MW423.47 g/mol
LogP1.98
Rot. Bonds3

About tert-butyl (4S)-4-amino-2-[[2-cyano-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (4S)-4-amino-2-[[2-cyano-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 70966238) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is tert-butyl (4S)-4-amino-2-[[2-cyano-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-amino-2-[[2-cyano-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID70966238
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Nametert-butyl (4S)-4-amino-2-[[2-cyano-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N)CC1C(=O)Nc1ccc(-n2ccccc2=O)cc1C#N
InChIInChI=1S/C22H25N5O4/c1-22(2,3)31-21(30)27-13-15(24)11-18(27)20(29)25-17-8-7-16(10-14(17)12-23)26-9-5-4-6-19(26)28/h4-10,15,18H,11,13,24H2,1-3H3,(H,25,29)/t15-,18?/m0/s1
InChIKeyCERVVBCOBYROOP-BUSXIPJBSA-N
XLogP1.98
TPSA130.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4S)-4-amino-2-[[2-cyano-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

(4S)-4-amino-N-[2-cyano-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-2-carboxamide
CID 70966240
tert-butyl 1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate
CID 68747945
tert-butyl 7-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 69109610
tert-butyl (3R,4R)-3-acetyl-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59800163
tert-butyl 4-hydroxy-2-[(2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 23931436
tert-butyl (2S,4R)-2-[(2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 41373933
tert-butyl 2-[(3-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 4537192
4-[(2-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53398271
1-O-tert-butyl 2-O-methyl (2R,4R)-4-aminopyrrolidine-1,2-dicarboxylate
CID 7128407
(1R,3S,4S)-3-amino-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-hydroxycyclopentane-1-carboxamide
CID 68687455
(1S,3S,4S)-3-amino-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxycyclopentane-1-carboxamide
CID 68686790
tert-butyl (2S,4S)-4-amino-2-carbamoylpyrrolidine-1-carboxylate
CID 21308807

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-amino-2-[[2-cyano-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-amino-2-[[2-cyano-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 70966238) is tert-butyl (4S)-4-amino-2-[[2-cyano-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-amino-2-[[2-cyano-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-amino-2-[[2-cyano-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N)CC1C(=O)Nc1ccc(-n2ccccc2=O)cc1C#N.
What is the InChIKey of tert-butyl (4S)-4-amino-2-[[2-cyano-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is CERVVBCOBYROOP-BUSXIPJBSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-22(2,3)31-21(30)27-13-15(24)11-18(27)20(29)25-17-8-7-16(10-14(17)12-23)26-9-5-4-6-19(26)28/h4-10,15,18H,11,13,24H2,1-3H3,(H,25,29)/t15-,18?/m0/s1.
What are the key properties of tert-butyl (4S)-4-amino-2-[[2-cyano-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (4S)-4-amino-2-[[2-cyano-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-amino-2-[[2-cyano-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70966238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).