tert-butyl (4S)-4-cyano-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate

C21H26N2O4 — CID 155893093

IUPACtert-butyl (4S)-4-cyano-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(CN2CC(C(=O)OC(C)(C)C)[C@](C#N)(C3CC3)C2=O)cc1
InChIInChI=1S/C21H26N2O4/c1-20(2,3)27-18(24)17-12-23(11-14-5-9-16(26-4)10-6-14)19(25)21(17,13-22)15-7-8-15/h5-6,9-10,15,17H,7-8,11-12H2,1-4H3/t17?,21-/m0/s1
InChIKeyNVXNRAHUHWCDMD-LFABVHOISA-N
MW370.45 g/mol
LogP2.92
Rot. Bonds5

About tert-butyl (4S)-4-cyano-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate

tert-butyl (4S)-4-cyano-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 155893093) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is tert-butyl (4S)-4-cyano-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-cyano-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID155893093
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Nametert-butyl (4S)-4-cyano-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(CN2CC(C(=O)OC(C)(C)C)[C@](C#N)(C3CC3)C2=O)cc1
InChIInChI=1S/C21H26N2O4/c1-20(2,3)27-18(24)17-12-23(11-14-5-9-16(26-4)10-6-14)19(25)21(17,13-22)15-7-8-15/h5-6,9-10,15,17H,7-8,11-12H2,1-4H3/t17?,21-/m0/s1
InChIKeyNVXNRAHUHWCDMD-LFABVHOISA-N
XLogP2.92
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 10827429
tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]carbamate;tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-sulfanylidenepiperidin-3-yl]carbamate
CID 159316306
tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129276127
tert-butyl (2R)-2-hydroxy-2-[(2R,6S)-4-[(4-methoxyphenyl)methyl]-6-methyl-3-oxomorpholin-2-yl]acetate
CID 118496322
methyl (3S,4S)-1-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 73013256
tert-butyl N-[(7S)-2-[(4-methoxyphenyl)methyl]-1-oxo-2-azaspiro[4.5]decan-7-yl]carbamate
CID 67171905
tert-butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[3.5]nonane-8-carboxylate
CID 171080628
N-benzyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109695
tert-butyl 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 130202713
1-O-tert-butyl 5-O-methyl (1R,3aS,7aS)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate
CID 134999183
(5S,8S)-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylic acid
CID 174241886
1-O-tert-butyl 7-O-methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,7-diazaspiro[3.5]nona-5,8-diene-1,7-dicarboxylate
CID 134997704

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-cyano-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-cyano-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate (CID 155893093) is tert-butyl (4S)-4-cyano-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-cyano-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-cyano-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate is COc1ccc(CN2CC(C(=O)OC(C)(C)C)[C@](C#N)(C3CC3)C2=O)cc1.
What is the InChIKey of tert-butyl (4S)-4-cyano-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is NVXNRAHUHWCDMD-LFABVHOISA-N. The full InChI is InChI=1S/C21H26N2O4/c1-20(2,3)27-18(24)17-12-23(11-14-5-9-16(26-4)10-6-14)19(25)21(17,13-22)15-7-8-15/h5-6,9-10,15,17H,7-8,11-12H2,1-4H3/t17?,21-/m0/s1.
What are the key properties of tert-butyl (4S)-4-cyano-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
tert-butyl (4S)-4-cyano-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-cyano-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 155893093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).