tert-butyl N-[3-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate

C21H29N3O6 — CID 108548290

IUPACtert-butyl N-[3-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NC1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H29N3O6/c1-21(2,3)30-20(27)22-9-6-18(25)23-15-7-10-24(11-8-15)19(26)14-4-5-16-17(12-14)29-13-28-16/h4-5,12,15H,6-11,13H2,1-3H3,(H,22,27)(H,23,25)
InChIKeyPSSVELIMLFDEQL-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.05
Rot. Bonds5

About tert-butyl N-[3-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate (PubChem CID 108548290) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
PubChem CID108548290
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Nametert-butyl N-[3-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NC1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H29N3O6/c1-21(2,3)30-20(27)22-9-6-18(25)23-15-7-10-24(11-8-15)19(26)14-4-5-16-17(12-14)29-13-28-16/h4-5,12,15H,6-11,13H2,1-3H3,(H,22,27)(H,23,25)
InChIKeyPSSVELIMLFDEQL-UHFFFAOYSA-N
XLogP2.05
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[3-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

methyl N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]carbamate
CID 110821565
N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2,2-dimethylpropanamide
CID 110821561
tert-butyl N-[3-[[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108548264
tert-butyl N-[3-oxo-3-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]propyl]carbamate
CID 108548266
tert-butyl N-[3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108548249
tert-butyl N-[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771200
N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-ethylbutanamide
CID 110821563
N-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 108557334
N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-4-ethoxybenzamide
CID 108551927
tert-butyl N-[3-[[1-(2-bromobenzoyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919588
N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 108552140
tert-butyl N-[3-[[1-(dimethylcarbamoyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108558938

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate (CID 108548290) is tert-butyl N-[3-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NC1CCN(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of tert-butyl N-[3-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate?
The InChIKey is PSSVELIMLFDEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-21(2,3)30-20(27)22-9-6-18(25)23-15-7-10-24(11-8-15)19(26)14-4-5-16-17(12-14)29-13-28-16/h4-5,12,15H,6-11,13H2,1-3H3,(H,22,27)(H,23,25).
What are the key properties of tert-butyl N-[3-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 419.48 g/mol, XLogP of 2.05, 5 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-benzodioxole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108548290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).