1-[(2S,4S)-4-hydroxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one

C19H26N2O3 — CID 14276396

IUPAC1-[(2S,4S)-4-hydroxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C([C@@H]1C[C@H](O)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIInChI=1S/C19H26N2O3/c22-16-13-17(19(24)20-11-4-5-12-20)21(14-16)18(23)10-6-9-15-7-2-1-3-8-15/h1-3,7-8,16-17,22H,4-6,9-14H2/t16-,17-/m0/s1
InChIKeyAYTKDOJQOMLMTN-IRXDYDNUSA-N
MW330.43 g/mol
LogP1.59
Rot. Bonds5

About 1-[(2S,4S)-4-hydroxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one

1-[(2S,4S)-4-hydroxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 14276396) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[(2S,4S)-4-hydroxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(2S,4S)-4-hydroxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
PubChem CID14276396
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name1-[(2S,4S)-4-hydroxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C([C@@H]1C[C@H](O)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIInChI=1S/C19H26N2O3/c22-16-13-17(19(24)20-11-4-5-12-20)21(14-16)18(23)10-6-9-15-7-2-1-3-8-15/h1-3,7-8,16-17,22H,4-6,9-14H2/t16-,17-/m0/s1
InChIKeyAYTKDOJQOMLMTN-IRXDYDNUSA-N
XLogP1.59
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-hydroxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(2S,4S)-4-hydroxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (CID 14276396) is 1-[(2S,4S)-4-hydroxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(2S,4S)-4-hydroxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(2S,4S)-4-hydroxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is O=C([C@@H]1C[C@H](O)CN1C(=O)CCCc1ccccc1)N1CCCC1.
What is the InChIKey of 1-[(2S,4S)-4-hydroxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is AYTKDOJQOMLMTN-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H26N2O3/c22-16-13-17(19(24)20-11-4-5-12-20)21(14-16)18(23)10-6-9-15-7-2-1-3-8-15/h1-3,7-8,16-17,22H,4-6,9-14H2/t16-,17-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-hydroxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
1-[(2S,4S)-4-hydroxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 330.43 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-hydroxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 14276396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).