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

C20H27N3O5 — CID 7552116

IUPAC(2R)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide
SMILESO=C1C[C@H](NC(=O)N2CCCC[C@@H]2CCO)CN1c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H27N3O5/c24-8-6-15-3-1-2-7-22(15)20(26)21-14-11-19(25)23(13-14)16-4-5-17-18(12-16)28-10-9-27-17/h4-5,12,14-15,24H,1-3,6-11,13H2,(H,21,26)/t14-,15+/m0/s1
InChIKeyIPKLMNMUQUBWNK-LSDHHAIUSA-N
MW389.45 g/mol
LogP1.51
Rot. Bonds4

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

(2R)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide (PubChem CID 7552116) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is (2R)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide
PubChem CID7552116
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name(2R)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide
SMILESO=C1C[C@H](NC(=O)N2CCCC[C@@H]2CCO)CN1c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H27N3O5/c24-8-6-15-3-1-2-7-22(15)20(26)21-14-11-19(25)23(13-14)16-4-5-17-18(12-16)28-10-9-27-17/h4-5,12,14-15,24H,1-3,6-11,13H2,(H,21,26)/t14-,15+/m0/s1
InChIKeyIPKLMNMUQUBWNK-LSDHHAIUSA-N
XLogP1.51
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 43969537
(2R)-2-(2-hydroxyethyl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]piperidine-1-carboxamide
CID 7513267
N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 43970748
(2R)-2-(2-hydroxyethyl)-N-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]piperidine-1-carboxamide
CID 7544903
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-hydroxypiperidine-1-carboxamide
CID 16810037
1-cycloheptyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 18564547
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide
CID 43971265
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
N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-ethylpiperazine-1-carboxamide
CID 7215985
ethyl (3S)-1-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate
CID 7552106
N-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 7244312
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-hydroxypropyl)urea
CID 7552158

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide?
The IUPAC name of (2R)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide (CID 7552116) is (2R)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide?
The canonical SMILES for (2R)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide is O=C1C[C@H](NC(=O)N2CCCC[C@@H]2CCO)CN1c1ccc2c(c1)OCCO2.
What is the InChIKey of (2R)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide?
The InChIKey is IPKLMNMUQUBWNK-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H27N3O5/c24-8-6-15-3-1-2-7-22(15)20(26)21-14-11-19(25)23(13-14)16-4-5-17-18(12-16)28-10-9-27-17/h4-5,12,14-15,24H,1-3,6-11,13H2,(H,21,26)/t14-,15+/m0/s1.
What are the key properties of (2R)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide?
(2R)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide has a molecular weight of 389.45 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide is sourced from PubChem (CID 7552116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).