1-[(2R)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-piperidin-1-ylpropan-1-one

C25H37N3O4 — CID 67771359

IUPAC1-[(2R)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-piperidin-1-ylpropan-1-one
SMILESO=C(CCN1CCCCC1)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(O)COc1ccccc1
InChIInChI=1S/C25H37N3O4/c29-23(19-32-20-9-3-1-4-10-20)21-11-7-17-28(21)25(31)22-12-8-16-27(22)24(30)13-18-26-14-5-2-6-15-26/h1,3-4,9-10,21-23,29H,2,5-8,11-19H2/t21-,22+,23?/m0/s1
InChIKeyAHDHFJBDIDBTAE-ZVTBYLAHSA-N
MW443.59 g/mol
LogP2.28
Rot. Bonds8

About 1-[(2R)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-piperidin-1-ylpropan-1-one

1-[(2R)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-piperidin-1-ylpropan-1-one (PubChem CID 67771359) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-[(2R)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-piperidin-1-ylpropan-1-one
PubChem CID67771359
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC Name1-[(2R)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-piperidin-1-ylpropan-1-one
SMILESO=C(CCN1CCCCC1)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(O)COc1ccccc1
InChIInChI=1S/C25H37N3O4/c29-23(19-32-20-9-3-1-4-10-20)21-11-7-17-28(21)25(31)22-12-8-16-27(22)24(30)13-18-26-14-5-2-6-15-26/h1,3-4,9-10,21-23,29H,2,5-8,11-19H2/t21-,22+,23?/m0/s1
InChIKeyAHDHFJBDIDBTAE-ZVTBYLAHSA-N
XLogP2.28
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]octan-1-one
CID 57232189
1-[(2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 70048630
[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 67771625
benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 70050759
1-adamantylmethyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 67771083
1-(3-pyrrolidin-1-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 79024004
1-(3-phenoxypropanoyl)azepane-2-carboxylic acid
CID 64559753
(2S)-1-[3-(4-phenylpiperazin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119366167
1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 70048516
1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 110285901
2-(4-methoxyphenoxy)-1-[(2S)-1-[(2R)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone
CID 67771461
tert-butyl N-[(2S)-1-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 139613457

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-piperidin-1-ylpropan-1-one?
The IUPAC name of 1-[(2R)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-piperidin-1-ylpropan-1-one (CID 67771359) is 1-[(2R)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 1-[(2R)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-piperidin-1-ylpropan-1-one?
The canonical SMILES for 1-[(2R)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-piperidin-1-ylpropan-1-one is O=C(CCN1CCCCC1)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(O)COc1ccccc1.
What is the InChIKey of 1-[(2R)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-piperidin-1-ylpropan-1-one?
The InChIKey is AHDHFJBDIDBTAE-ZVTBYLAHSA-N. The full InChI is InChI=1S/C25H37N3O4/c29-23(19-32-20-9-3-1-4-10-20)21-11-7-17-28(21)25(31)22-12-8-16-27(22)24(30)13-18-26-14-5-2-6-15-26/h1,3-4,9-10,21-23,29H,2,5-8,11-19H2/t21-,22+,23?/m0/s1.
What are the key properties of 1-[(2R)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-piperidin-1-ylpropan-1-one?
1-[(2R)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-piperidin-1-ylpropan-1-one has a molecular weight of 443.59 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 67771359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).