1-[(2S)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]octan-1-one

C25H38N2O4 — CID 57232189

IUPAC1-[(2S)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)COc1ccccc1
InChIInChI=1S/C25H38N2O4/c1-2-3-4-5-9-16-24(29)26-17-11-15-22(26)25(30)27-18-10-14-21(27)23(28)19-31-20-12-7-6-8-13-20/h6-8,12-13,21-23,28H,2-5,9-11,14-19H2,1H3/t21-,22-,23?/m0/s1
InChIKeyXUOHAWYICNCLPK-OJSMNCEXSA-N
MW430.59 g/mol
LogP3.77
Rot. Bonds11

About 1-[(2S)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]octan-1-one

1-[(2S)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]octan-1-one (PubChem CID 57232189) has the molecular formula C25H38N2O4 and a molecular weight of 430.59 g/mol. Its IUPAC name is 1-[(2S)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]octan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]octan-1-one
PubChem CID57232189
Molecular FormulaC25H38N2O4
Molecular Weight430.59 g/mol
Exact Mass430.28
IUPAC Name1-[(2S)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)COc1ccccc1
InChIInChI=1S/C25H38N2O4/c1-2-3-4-5-9-16-24(29)26-17-11-15-22(26)25(30)27-18-10-14-21(27)23(28)19-31-20-12-7-6-8-13-20/h6-8,12-13,21-23,28H,2-5,9-11,14-19H2,1H3/t21-,22-,23?/m0/s1
InChIKeyXUOHAWYICNCLPK-OJSMNCEXSA-N
XLogP3.77
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 67771359
1-[(2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 70048630
1-[1-(1-dodecanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 78064271
benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 70050759
[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 67771625
(2R)-1-nonanoylpyrrolidine-2-carboxylic acid
CID 69287146
CID 160598111
CID 160598111
benzyl (2S)-2-[(2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 22860055
(2R)-1-nonanoylpiperidine-2-carboxylic acid
CID 69288124
(2S)-N-(4-benzamidocyclohexyl)-1-octanoylpyrrolidine-2-carboxamide
CID 51071438
1-adamantylmethyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 67771083
1-decanoylazepane-2-carboxylic acid
CID 64558604

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]octan-1-one?
The IUPAC name of 1-[(2S)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]octan-1-one (CID 57232189) is 1-[(2S)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]octan-1-one.
What is the SMILES notation for 1-[(2S)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]octan-1-one?
The canonical SMILES for 1-[(2S)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]octan-1-one is CCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)COc1ccccc1.
What is the InChIKey of 1-[(2S)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]octan-1-one?
The InChIKey is XUOHAWYICNCLPK-OJSMNCEXSA-N. The full InChI is InChI=1S/C25H38N2O4/c1-2-3-4-5-9-16-24(29)26-17-11-15-22(26)25(30)27-18-10-14-21(27)23(28)19-31-20-12-7-6-8-13-20/h6-8,12-13,21-23,28H,2-5,9-11,14-19H2,1H3/t21-,22-,23?/m0/s1.
What are the key properties of 1-[(2S)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]octan-1-one?
1-[(2S)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]octan-1-one has a molecular weight of 430.59 g/mol, XLogP of 3.77, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]octan-1-one is sourced from PubChem (CID 57232189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).