tert-butyl 4-[4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]benzoyl]oxypiperidine-1-carboxylate

C24H36N4O6 — CID 51131213

IUPACtert-butyl 4-[4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]benzoyl]oxypiperidine-1-carboxylate
SMILESCCCNC(=O)C(C)NC(=O)Nc1ccc(C(=O)OC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H36N4O6/c1-6-13-25-20(29)16(2)26-22(31)27-18-9-7-17(8-10-18)21(30)33-19-11-14-28(15-12-19)23(32)34-24(3,4)5/h7-10,16,19H,6,11-15H2,1-5H3,(H,25,29)(H2,26,27,31)
InChIKeyRBGCGQSIRHDUND-UHFFFAOYSA-N
MW476.57 g/mol
LogP3.28
Rot. Bonds7

About tert-butyl 4-[4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]benzoyl]oxypiperidine-1-carboxylate

tert-butyl 4-[4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]benzoyl]oxypiperidine-1-carboxylate (PubChem CID 51131213) has the molecular formula C24H36N4O6 and a molecular weight of 476.57 g/mol. Its IUPAC name is tert-butyl 4-[4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]benzoyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]benzoyl]oxypiperidine-1-carboxylate
PubChem CID51131213
Molecular FormulaC24H36N4O6
Molecular Weight476.57 g/mol
Exact Mass476.26
IUPAC Nametert-butyl 4-[4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]benzoyl]oxypiperidine-1-carboxylate
SMILESCCCNC(=O)C(C)NC(=O)Nc1ccc(C(=O)OC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H36N4O6/c1-6-13-25-20(29)16(2)26-22(31)27-18-9-7-17(8-10-18)21(30)33-19-11-14-28(15-12-19)23(32)34-24(3,4)5/h7-10,16,19H,6,11-15H2,1-5H3,(H,25,29)(H2,26,27,31)
InChIKeyRBGCGQSIRHDUND-UHFFFAOYSA-N
XLogP3.28
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]benzoyl]oxypiperidine-1-carboxylate 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 4-[4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]benzoyl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]benzoyl]oxypiperidine-1-carboxylate (CID 51131213) is tert-butyl 4-[4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]benzoyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]benzoyl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]benzoyl]oxypiperidine-1-carboxylate is CCCNC(=O)C(C)NC(=O)Nc1ccc(C(=O)OC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]benzoyl]oxypiperidine-1-carboxylate?
The InChIKey is RBGCGQSIRHDUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O6/c1-6-13-25-20(29)16(2)26-22(31)27-18-9-7-17(8-10-18)21(30)33-19-11-14-28(15-12-19)23(32)34-24(3,4)5/h7-10,16,19H,6,11-15H2,1-5H3,(H,25,29)(H2,26,27,31).
What are the key properties of tert-butyl 4-[4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]benzoyl]oxypiperidine-1-carboxylate?
tert-butyl 4-[4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]benzoyl]oxypiperidine-1-carboxylate has a molecular weight of 476.57 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]benzoyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 51131213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).