tert-butyl 3-methyl-4-(propylcarbamoylamino)pyrrolidine-1-carboxylate

C14H27N3O3 — CID 58356025

IUPACtert-butyl 3-methyl-4-(propylcarbamoylamino)pyrrolidine-1-carboxylate
SMILESCCCNC(=O)NC1CN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C14H27N3O3/c1-6-7-15-12(18)16-11-9-17(8-10(11)2)13(19)20-14(3,4)5/h10-11H,6-9H2,1-5H3,(H2,15,16,18)
InChIKeyMWDNGZMOIGCEMC-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.95
Rot. Bonds3

About tert-butyl 3-methyl-4-(propylcarbamoylamino)pyrrolidine-1-carboxylate

tert-butyl 3-methyl-4-(propylcarbamoylamino)pyrrolidine-1-carboxylate (PubChem CID 58356025) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is tert-butyl 3-methyl-4-(propylcarbamoylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-4-(propylcarbamoylamino)pyrrolidine-1-carboxylate
PubChem CID58356025
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Nametert-butyl 3-methyl-4-(propylcarbamoylamino)pyrrolidine-1-carboxylate
SMILESCCCNC(=O)NC1CN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C14H27N3O3/c1-6-7-15-12(18)16-11-9-17(8-10(11)2)13(19)20-14(3,4)5/h10-11H,6-9H2,1-5H3,(H2,15,16,18)
InChIKeyMWDNGZMOIGCEMC-UHFFFAOYSA-N
XLogP1.95
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-4-(propylcarbamoylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-4-(propylcarbamoylamino)pyrrolidine-1-carboxylate (CID 58356025) is tert-butyl 3-methyl-4-(propylcarbamoylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-4-(propylcarbamoylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-4-(propylcarbamoylamino)pyrrolidine-1-carboxylate is CCCNC(=O)NC1CN(C(=O)OC(C)(C)C)CC1C.
What is the InChIKey of tert-butyl 3-methyl-4-(propylcarbamoylamino)pyrrolidine-1-carboxylate?
The InChIKey is MWDNGZMOIGCEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-6-7-15-12(18)16-11-9-17(8-10(11)2)13(19)20-14(3,4)5/h10-11H,6-9H2,1-5H3,(H2,15,16,18).
What are the key properties of tert-butyl 3-methyl-4-(propylcarbamoylamino)pyrrolidine-1-carboxylate?
tert-butyl 3-methyl-4-(propylcarbamoylamino)pyrrolidine-1-carboxylate has a molecular weight of 285.39 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-4-(propylcarbamoylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58356025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).