tert-butyl (3S)-3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]piperidine-1-carboxylate

C20H28N2O5 — CID 97172233

IUPACtert-butyl (3S)-3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CNC(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H28N2O5/c1-20(2,3)27-19(24)22-8-4-5-14(13-22)12-21-18(23)15-6-7-16-17(11-15)26-10-9-25-16/h6-7,11,14H,4-5,8-10,12-13H2,1-3H3,(H,21,23)/t14-/m0/s1
InChIKeyKOIBRHHHIWBWED-AWEZNQCLSA-N
MW376.45 g/mol
LogP2.83
Rot. Bonds3

About tert-butyl (3S)-3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]piperidine-1-carboxylate (PubChem CID 97172233) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]piperidine-1-carboxylate
PubChem CID97172233
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Nametert-butyl (3S)-3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CNC(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H28N2O5/c1-20(2,3)27-19(24)22-8-4-5-14(13-22)12-21-18(23)15-6-7-16-17(11-15)26-10-9-25-16/h6-7,11,14H,4-5,8-10,12-13H2,1-3H3,(H,21,23)/t14-/m0/s1
InChIKeyKOIBRHHHIWBWED-AWEZNQCLSA-N
XLogP2.83
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]piperidine-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

Related Compounds

tert-butyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate
CID 71630800
N-(cyclopentylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39212067
tert-butyl 3-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647743
tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate
CID 71629432
tert-butyl N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl]carbamate
CID 97174609
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204710
tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748194
tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 78047404
tert-butyl (3R)-3-[[(3-methylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 99854116
tert-butyl 3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111380392
tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71270947
tert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate
CID 126811170

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]piperidine-1-carboxylate (CID 97172233) is tert-butyl (3S)-3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](CNC(=O)c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]piperidine-1-carboxylate?
The InChIKey is KOIBRHHHIWBWED-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-20(2,3)27-19(24)22-8-4-5-14(13-22)12-21-18(23)15-6-7-16-17(11-15)26-10-9-25-16/h6-7,11,14H,4-5,8-10,12-13H2,1-3H3,(H,21,23)/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]piperidine-1-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97172233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).