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

C17H24N3O4+ — CID 9304671

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

(3S)-1-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide (PubChem CID 9304671) has the molecular formula C17H24N3O4+ and a molecular weight of 334.40 g/mol. Its IUPAC name is (3S)-1-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
• PubChem CID: 9304671
• Molecular Formula: C17H24N3O4+
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.18
• IUPAC Name: (3S)-1-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
• SMILES: C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)[NH+]1CCC[C@H](C(N)=O)C1
• InChI: 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)/p+1/t11-,12-/m0/s1
• InChIKey: SIXYMWOFDWRLBX-RYUDHWBXSA-O
• XLogP: -0.44
• TPSA: 95.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.40
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide?

The IUPAC name of (3S)-1-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide (CID 9304671) is (3S)-1-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide.

What is the SMILES notation for (3S)-1-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide?

The canonical SMILES for (3S)-1-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide is C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)[NH+]1CCC[C@H](C(N)=O)C1.

What is the InChIKey of (3S)-1-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide?

The InChIKey is SIXYMWOFDWRLBX-RYUDHWBXSA-O. 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)/p+1/t11-,12-/m0/s1.

What are the key properties of (3S)-1-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide?

(3S)-1-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide has a molecular weight of 334.40 g/mol, XLogP of -0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 9304671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).