1-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid

C16H20N2O5 — CID 119907684

IUPAC1-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
SMILESCC(C(=O)Nc1ccc2c(c1)OCO2)N1CCC(C(=O)O)CC1
InChIInChI=1S/C16H20N2O5/c1-10(18-6-4-11(5-7-18)16(20)21)15(19)17-12-2-3-13-14(8-12)23-9-22-13/h2-3,8,10-11H,4-7,9H2,1H3,(H,17,19)(H,20,21)
InChIKeyVIPLBDYJJWZLHC-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.54
Rot. Bonds4

About 1-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid

1-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid (PubChem CID 119907684) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
PubChem CID119907684
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name1-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
SMILESCC(C(=O)Nc1ccc2c(c1)OCO2)N1CCC(C(=O)O)CC1
InChIInChI=1S/C16H20N2O5/c1-10(18-6-4-11(5-7-18)16(20)21)15(19)17-12-2-3-13-14(8-12)23-9-22-13/h2-3,8,10-11H,4-7,9H2,1H3,(H,17,19)(H,20,21)
InChIKeyVIPLBDYJJWZLHC-UHFFFAOYSA-N
XLogP1.54
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

(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-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119907159
(3S)-1-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 9304678
2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 51167641
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-yl)propanamide;hydrochloride
CID 120761002
N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 8995765
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
CID 22690584
N-(1,3-benzodioxol-5-yl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanamide
CID 60511927
N-(1,3-benzodioxol-5-yl)-1-[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]piperidine-4-carboxamide
CID 8995848
(3S)-1-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 9304674
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 120771976

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid (CID 119907684) is 1-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid is CC(C(=O)Nc1ccc2c(c1)OCO2)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid?
The InChIKey is VIPLBDYJJWZLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-10(18-6-4-11(5-7-18)16(20)21)15(19)17-12-2-3-13-14(8-12)23-9-22-13/h2-3,8,10-11H,4-7,9H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 1-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid?
1-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119907684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).