N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carboxamide

C19H27N4O5+ — CID 7215989

IUPACN-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carboxamide
SMILESO=C(N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CC[NH+](CCO)CC1
InChIInChI=1S/C19H26N4O5/c24-8-7-21-3-5-22(6-4-21)19(26)20-14-11-18(25)23(13-14)15-1-2-16-17(12-15)28-10-9-27-16/h1-2,12,14,24H,3-11,13H2,(H,20,26)/p+1/t14-/m0/s1
InChIKeyFASKBPOIZWPRAP-AWEZNQCLSA-O
MW391.45 g/mol
LogP-1.53
Rot. Bonds4

About N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carboxamide

N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carboxamide (PubChem CID 7215989) has the molecular formula C19H27N4O5+ and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carboxamide
PubChem CID7215989
Molecular FormulaC19H27N4O5+
Molecular Weight391.45 g/mol
Exact Mass391.20
IUPAC NameN-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carboxamide
SMILESO=C(N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CC[NH+](CCO)CC1
InChIInChI=1S/C19H26N4O5/c24-8-7-21-3-5-22(6-4-21)19(26)20-14-11-18(25)23(13-14)15-1-2-16-17(12-15)28-10-9-27-16/h1-2,12,14,24H,3-11,13H2,(H,20,26)/p+1/t14-/m0/s1
InChIKeyFASKBPOIZWPRAP-AWEZNQCLSA-O
XLogP-1.53
TPSA95.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-hydroxypiperidine-1-carboxamide
CID 16810037
N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-ethylpiperazine-1-carboxamide
CID 7215985
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide
CID 16819946
N-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 41129285
4-(1,3-benzodioxol-5-ylmethyl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]piperazin-4-ium-1-carboxamide
CID 7209100
(2R)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 7552116
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide
CID 43971265
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-hydroxypropyl)urea
CID 7552158
ethyl (3S)-1-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate
CID 7552106
1-butan-2-yl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 18572732
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 7552173
1-cycloheptyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 18564547

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carboxamide?
The IUPAC name of N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carboxamide (CID 7215989) is N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carboxamide.
What is the SMILES notation for N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carboxamide?
The canonical SMILES for N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carboxamide is O=C(N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CC[NH+](CCO)CC1.
What is the InChIKey of N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carboxamide?
The InChIKey is FASKBPOIZWPRAP-AWEZNQCLSA-O. The full InChI is InChI=1S/C19H26N4O5/c24-8-7-21-3-5-22(6-4-21)19(26)20-14-11-18(25)23(13-14)15-1-2-16-17(12-15)28-10-9-27-16/h1-2,12,14,24H,3-11,13H2,(H,20,26)/p+1/t14-/m0/s1.
What are the key properties of N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carboxamide?
N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carboxamide has a molecular weight of 391.45 g/mol, XLogP of -1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carboxamide is sourced from PubChem (CID 7215989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).