ethyl 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoylamino]piperidine-1-carboxylate

C18H25N3O5 — CID 38160699

IUPACethyl 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)NC[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C18H25N3O5/c1-2-24-18(23)21-9-7-13(8-10-21)20-17(22)19-11-14-12-25-15-5-3-4-6-16(15)26-14/h3-6,13-14H,2,7-12H2,1H3,(H2,19,20,22)/t14-/m0/s1
InChIKeyGMWCDYBLKQVEPK-AWEZNQCLSA-N
MW363.41 g/mol
LogP1.75
Rot. Bonds4

About ethyl 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoylamino]piperidine-1-carboxylate

ethyl 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoylamino]piperidine-1-carboxylate (PubChem CID 38160699) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is ethyl 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoylamino]piperidine-1-carboxylate
PubChem CID38160699
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Nameethyl 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)NC[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C18H25N3O5/c1-2-24-18(23)21-9-7-13(8-10-21)20-17(22)19-11-14-12-25-15-5-3-4-6-16(15)26-14/h3-6,13-14H,2,7-12H2,1H3,(H2,19,20,22)/t14-/m0/s1
InChIKeyGMWCDYBLKQVEPK-AWEZNQCLSA-N
XLogP1.75
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethylsulfonylpiperidin-4-yl)urea
CID 47024868
ethyl 4-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329700
ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110050388
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea
CID 138009909
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
ethyl 4-(ethylcarbamoylamino)piperidine-1-carboxylate
CID 47103610
ethyl 4-(3,4-dihydro-2H-chromene-4-carbonylamino)piperidine-1-carboxylate
CID 110648883
ethyl 4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetyl]piperazine-1-carboxylate
CID 46562193
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215038
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
ethyl 4-[(2,3-dimethylphenoxy)methylcarbamoylamino]piperidine-1-carboxylate
CID 108878485
1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-N-methylpiperidine-1,4-dicarboxamide
CID 71900515

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoylamino]piperidine-1-carboxylate (CID 38160699) is ethyl 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)NC[C@H]2COc3ccccc3O2)CC1.
What is the InChIKey of ethyl 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoylamino]piperidine-1-carboxylate?
The InChIKey is GMWCDYBLKQVEPK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-2-24-18(23)21-9-7-13(8-10-21)20-17(22)19-11-14-12-25-15-5-3-4-6-16(15)26-14/h3-6,13-14H,2,7-12H2,1H3,(H2,19,20,22)/t14-/m0/s1.
What are the key properties of ethyl 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoylamino]piperidine-1-carboxylate?
ethyl 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoylamino]piperidine-1-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 38160699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).