(3S)-1-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide

C16H21N3O4 — CID 9304678

IUPAC(3S)-1-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C16H21N3O4/c1-10(19-6-2-3-11(8-19)15(17)20)16(21)18-12-4-5-13-14(7-12)23-9-22-13/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H2,17,20)(H,18,21)/t10-,11-/m0/s1
InChIKeyFJFLROWPEDEEQH-QWRGUYRKSA-N
MW319.36 g/mol
LogP0.94
Rot. Bonds4

About (3S)-1-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide

(3S)-1-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide (PubChem CID 9304678) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (3S)-1-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide
PubChem CID9304678
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(3S)-1-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C16H21N3O4/c1-10(19-6-2-3-11(8-19)15(17)20)16(21)18-12-4-5-13-14(7-12)23-9-22-13/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H2,17,20)(H,18,21)/t10-,11-/m0/s1
InChIKeyFJFLROWPEDEEQH-QWRGUYRKSA-N
XLogP0.94
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide with MolForge

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Related Compounds

(3S)-1-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 9304674
(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 11939355
1-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119907684
2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 51167641
(3S)-1-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 9304789
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)piperidin-1-yl]propanamide
CID 46801564
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-yl)propanamide;hydrochloride
CID 120761002
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
CID 22690584
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 120771976
(3S)-1-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 8543236
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propanamide
CID 124838819
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide (CID 9304678) is (3S)-1-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide is C[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N1CCC[C@H](C(N)=O)C1.
What is the InChIKey of (3S)-1-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide?
The InChIKey is FJFLROWPEDEEQH-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-10(19-6-2-3-11(8-19)15(17)20)16(21)18-12-4-5-13-14(7-12)23-9-22-13/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H2,17,20)(H,18,21)/t10-,11-/m0/s1.
What are the key properties of (3S)-1-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide?
(3S)-1-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide has a molecular weight of 319.36 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 9304678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).