(3S)-1-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide

C17H23N3O4 — CID 9304674

IUPAC(3S)-1-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide
SMILESC[C@H](C(=O)Nc1ccc2c(c1)OCCO2)N1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C17H23N3O4/c1-11(20-6-2-3-12(10-20)16(18)21)17(22)19-13-4-5-14-15(9-13)24-8-7-23-14/h4-5,9,11-12H,2-3,6-8,10H2,1H3,(H2,18,21)(H,19,22)/t11-,12+/m1/s1
InChIKeySIXYMWOFDWRLBX-NEPJUHHUSA-N
MW333.39 g/mol
LogP0.98
Rot. Bonds4

About (3S)-1-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide

(3S)-1-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide (PubChem CID 9304674) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is (3S)-1-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide
PubChem CID9304674
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name(3S)-1-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide
SMILESC[C@H](C(=O)Nc1ccc2c(c1)OCCO2)N1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C17H23N3O4/c1-11(20-6-2-3-12(10-20)16(18)21)17(22)19-13-4-5-14-15(9-13)24-8-7-23-14/h4-5,9,11-12H,2-3,6-8,10H2,1H3,(H2,18,21)(H,19,22)/t11-,12+/m1/s1
InChIKeySIXYMWOFDWRLBX-NEPJUHHUSA-N
XLogP0.98
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)piperidin-1-yl]propanamide
CID 46801564
(3S)-1-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 9304789
(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
(3S)-1-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304671
1-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119907684
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propanamide
CID 78842126
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propanamide
CID 60607932
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 42900718
(3S)-1-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 8543236
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;hydrochloride
CID 120758987

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide (CID 9304674) is (3S)-1-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide is C[C@H](C(=O)Nc1ccc2c(c1)OCCO2)N1CCC[C@H](C(N)=O)C1.
What is the InChIKey of (3S)-1-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide?
The InChIKey is SIXYMWOFDWRLBX-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-11(20-6-2-3-12(10-20)16(18)21)17(22)19-13-4-5-14-15(9-13)24-8-7-23-14/h4-5,9,11-12H,2-3,6-8,10H2,1H3,(H2,18,21)(H,19,22)/t11-,12+/m1/s1.
What are the key properties of (3S)-1-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide?
(3S)-1-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide has a molecular weight of 333.39 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 9304674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).