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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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).