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

C20H29N3O3 — CID 56962319

IUPAC1-[(2S)-2-[(2S)-2-[(R)-amino(hydroxy)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESN[C@H](O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIInChI=1S/C20H29N3O3/c21-19(25)16-10-5-14-23(16)20(26)17-11-6-13-22(17)18(24)12-4-9-15-7-2-1-3-8-15/h1-3,7-8,16-17,19,25H,4-6,9-14,21H2/t16-,17-,19+/m0/s1
InChIKeyHXJCSEATGRZKGP-JENIJYKNSA-N
MW359.47 g/mol
LogP1.27
Rot. Bonds6

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

1-[(2S)-2-[(2S)-2-[(R)-amino(hydroxy)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 56962319) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-[(2S)-2-[(2S)-2-[(R)-amino(hydroxy)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[(2S)-2-[(R)-amino(hydroxy)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
PubChem CID56962319
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name1-[(2S)-2-[(2S)-2-[(R)-amino(hydroxy)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESN[C@H](O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIInChI=1S/C20H29N3O3/c21-19(25)16-10-5-14-23(16)20(26)17-11-6-13-22(17)18(24)12-4-9-15-7-2-1-3-8-15/h1-3,7-8,16-17,19,25H,4-6,9-14,21H2/t16-,17-,19+/m0/s1
InChIKeyHXJCSEATGRZKGP-JENIJYKNSA-N
XLogP1.27
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2S)-2-[(R)-amino(hydroxy)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(2S)-2-[(2S)-2-[(R)-amino(hydroxy)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one (CID 56962319) is 1-[(2S)-2-[(2S)-2-[(R)-amino(hydroxy)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(2S)-2-[(2S)-2-[(R)-amino(hydroxy)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(2S)-2-[(2S)-2-[(R)-amino(hydroxy)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one is N[C@H](O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1.
What is the InChIKey of 1-[(2S)-2-[(2S)-2-[(R)-amino(hydroxy)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is HXJCSEATGRZKGP-JENIJYKNSA-N. The full InChI is InChI=1S/C20H29N3O3/c21-19(25)16-10-5-14-23(16)20(26)17-11-6-13-22(17)18(24)12-4-9-15-7-2-1-3-8-15/h1-3,7-8,16-17,19,25H,4-6,9-14,21H2/t16-,17-,19+/m0/s1.
What are the key properties of 1-[(2S)-2-[(2S)-2-[(R)-amino(hydroxy)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
1-[(2S)-2-[(2S)-2-[(R)-amino(hydroxy)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 359.47 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2S)-2-[(R)-amino(hydroxy)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 56962319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).