ethyl (3R)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperidin-1-ium-3-carboxylate

C18H25N2O5+ — CID 6934883

IUPACethyl (3R)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](CCC(=O)Nc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H24N2O5/c1-2-23-18(22)13-4-3-8-20(11-13)9-7-17(21)19-14-5-6-15-16(10-14)25-12-24-15/h5-6,10,13H,2-4,7-9,11-12H2,1H3,(H,19,21)/p+1/t13-/m1/s1
InChIKeyCFPGBWPMBGCJOM-CYBMUJFWSA-O
MW349.41 g/mol
LogP0.60
Rot. Bonds6

About ethyl (3R)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperidin-1-ium-3-carboxylate

ethyl (3R)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperidin-1-ium-3-carboxylate (PubChem CID 6934883) has the molecular formula C18H25N2O5+ and a molecular weight of 349.41 g/mol. Its IUPAC name is ethyl (3R)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
PubChem CID6934883
Molecular FormulaC18H25N2O5+
Molecular Weight349.41 g/mol
Exact Mass349.18
IUPAC Nameethyl (3R)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](CCC(=O)Nc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H24N2O5/c1-2-23-18(22)13-4-3-8-20(11-13)9-7-17(21)19-14-5-6-15-16(10-14)25-12-24-15/h5-6,10,13H,2-4,7-9,11-12H2,1H3,(H,19,21)/p+1/t13-/m1/s1
InChIKeyCFPGBWPMBGCJOM-CYBMUJFWSA-O
XLogP0.60
TPSA78.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (3R)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperidin-1-ium-3-carboxylate with MolForge

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Related Compounds

ethyl (3R)-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 7986374
ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 3419950
ethyl (3R)-1-[3-(4-methoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 6952853
ethyl (3S)-1-[3-(3-chloroanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 6934939
ethyl (3R)-1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 6971035
ethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate
CID 6983177
ethyl 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 5059096
N-(1,3-benzodioxol-5-yl)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide
CID 6934884
ethyl (3S)-1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8533160
ethyl (3S)-1-[2-(4-bromoanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532224
ethyl (3S)-1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532536
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]cyclopentanecarboxamide
CID 38766641

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperidin-1-ium-3-carboxylate (CID 6934883) is ethyl (3R)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@@H]1CCC[NH+](CCC(=O)Nc2ccc3c(c2)OCO3)C1.
What is the InChIKey of ethyl (3R)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperidin-1-ium-3-carboxylate?
The InChIKey is CFPGBWPMBGCJOM-CYBMUJFWSA-O. The full InChI is InChI=1S/C18H24N2O5/c1-2-23-18(22)13-4-3-8-20(11-13)9-7-17(21)19-14-5-6-15-16(10-14)25-12-24-15/h5-6,10,13H,2-4,7-9,11-12H2,1H3,(H,19,21)/p+1/t13-/m1/s1.
What are the key properties of ethyl (3R)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperidin-1-ium-3-carboxylate?
ethyl (3R)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperidin-1-ium-3-carboxylate has a molecular weight of 349.41 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 6934883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).