tert-butyl 2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

C22H32N4O5S — CID 69104819

IUPACtert-butyl 2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc(C(=NS(C)(=O)=O)N2CCCC2)cc1
InChIInChI=1S/C22H32N4O5S/c1-22(2,3)31-21(28)26-15-7-8-18(26)20(27)23-17-11-9-16(10-12-17)19(24-32(4,29)30)25-13-5-6-14-25/h9-12,18H,5-8,13-15H2,1-4H3,(H,23,27)
InChIKeyCWNVFLWNZSWWFU-UHFFFAOYSA-N
MW464.59 g/mol
LogP2.83
Rot. Bonds4

About tert-butyl 2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 69104819) has the molecular formula C22H32N4O5S and a molecular weight of 464.59 g/mol. Its IUPAC name is tert-butyl 2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID69104819
Molecular FormulaC22H32N4O5S
Molecular Weight464.59 g/mol
Exact Mass464.21
IUPAC Nametert-butyl 2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc(C(=NS(C)(=O)=O)N2CCCC2)cc1
InChIInChI=1S/C22H32N4O5S/c1-22(2,3)31-21(28)26-15-7-8-18(26)20(27)23-17-11-9-16(10-12-17)19(24-32(4,29)30)25-13-5-6-14-25/h9-12,18H,5-8,13-15H2,1-4H3,(H,23,27)
InChIKeyCWNVFLWNZSWWFU-UHFFFAOYSA-N
XLogP2.83
TPSA108.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 69104819) is tert-butyl 2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc(C(=NS(C)(=O)=O)N2CCCC2)cc1.
What is the InChIKey of tert-butyl 2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is CWNVFLWNZSWWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O5S/c1-22(2,3)31-21(28)26-15-7-8-18(26)20(27)23-17-11-9-16(10-12-17)19(24-32(4,29)30)25-13-5-6-14-25/h9-12,18H,5-8,13-15H2,1-4H3,(H,23,27).
What are the key properties of tert-butyl 2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 464.59 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69104819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).