tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-methylpropylsulfanyl)pyrrolidine-1-carboxylate

C18H29N3O3S — CID 87142905

IUPACtert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-methylpropylsulfanyl)pyrrolidine-1-carboxylate
SMILESCC(C)CS[C@@H]1C[C@@H](C(=O)N(C#N)C2CC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H29N3O3S/c1-12(2)10-25-14-8-15(16(22)21(11-19)13-6-7-13)20(9-14)17(23)24-18(3,4)5/h12-15H,6-10H2,1-5H3/t14-,15+/m1/s1
InChIKeyFZIWOTKXLYQICZ-CABCVRRESA-N
MW367.52 g/mol
LogP3.23
Rot. Bonds5

About tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-methylpropylsulfanyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-methylpropylsulfanyl)pyrrolidine-1-carboxylate (PubChem CID 87142905) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-methylpropylsulfanyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-methylpropylsulfanyl)pyrrolidine-1-carboxylate
PubChem CID87142905
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Nametert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-methylpropylsulfanyl)pyrrolidine-1-carboxylate
SMILESCC(C)CS[C@@H]1C[C@@H](C(=O)N(C#N)C2CC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H29N3O3S/c1-12(2)10-25-14-8-15(16(22)21(11-19)13-6-7-13)20(9-14)17(23)24-18(3,4)5/h12-15H,6-10H2,1-5H3/t14-,15+/m1/s1
InChIKeyFZIWOTKXLYQICZ-CABCVRRESA-N
XLogP3.23
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-methylpropylsulfanyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-methylpropylsulfanyl)pyrrolidine-1-carboxylate (CID 87142905) is tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-methylpropylsulfanyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-methylpropylsulfanyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-methylpropylsulfanyl)pyrrolidine-1-carboxylate is CC(C)CS[C@@H]1C[C@@H](C(=O)N(C#N)C2CC2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-methylpropylsulfanyl)pyrrolidine-1-carboxylate?
The InChIKey is FZIWOTKXLYQICZ-CABCVRRESA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-12(2)10-25-14-8-15(16(22)21(11-19)13-6-7-13)20(9-14)17(23)24-18(3,4)5/h12-15H,6-10H2,1-5H3/t14-,15+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-methylpropylsulfanyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-methylpropylsulfanyl)pyrrolidine-1-carboxylate has a molecular weight of 367.52 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2-methylpropylsulfanyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 87142905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).