tert-butyl N-[3-[[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propyl]carbamate

C20H28N4O4 — CID 126850572

IUPACtert-butyl N-[3-[[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)C1CCCN1c1nc2ccccc2o1
InChIInChI=1S/C20H28N4O4/c1-20(2,3)28-19(26)22-12-7-11-21-17(25)15-9-6-13-24(15)18-23-14-8-4-5-10-16(14)27-18/h4-5,8,10,15H,6-7,9,11-13H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyGVXJKPLJXXFDKX-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.83
Rot. Bonds6

About tert-butyl N-[3-[[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propyl]carbamate

tert-butyl N-[3-[[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propyl]carbamate (PubChem CID 126850572) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propyl]carbamate
PubChem CID126850572
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Nametert-butyl N-[3-[[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)C1CCCN1c1nc2ccccc2o1
InChIInChI=1S/C20H28N4O4/c1-20(2,3)28-19(26)22-12-7-11-21-17(25)15-9-6-13-24(15)18-23-14-8-4-5-10-16(14)27-18/h4-5,8,10,15H,6-7,9,11-13H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyGVXJKPLJXXFDKX-UHFFFAOYSA-N
XLogP2.83
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propyl]carbamate (CID 126850572) is tert-butyl N-[3-[[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNC(=O)C1CCCN1c1nc2ccccc2o1.
What is the InChIKey of tert-butyl N-[3-[[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propyl]carbamate?
The InChIKey is GVXJKPLJXXFDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-20(2,3)28-19(26)22-12-7-11-21-17(25)15-9-6-13-24(15)18-23-14-8-4-5-10-16(14)27-18/h4-5,8,10,15H,6-7,9,11-13H2,1-3H3,(H,21,25)(H,22,26).
What are the key properties of tert-butyl N-[3-[[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propyl]carbamate?
tert-butyl N-[3-[[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propyl]carbamate has a molecular weight of 388.47 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propyl]carbamate is sourced from PubChem (CID 126850572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).