(3E,4S,5R)-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-5-(2-methylpropyl)-4-phenyloxolan-2-one

C24H36N2O3 — CID 11014869

IUPAC(3E,4S,5R)-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-5-(2-methylpropyl)-4-phenyloxolan-2-one
SMILESCCC(CC)(OC)[C@@H]1CCCN1/N=C1/C(=O)O[C@H](CC(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C24H36N2O3/c1-6-24(7-2,28-5)20-14-11-15-26(20)25-22-21(18-12-9-8-10-13-18)19(16-17(3)4)29-23(22)27/h8-10,12-13,17,19-21H,6-7,11,14-16H2,1-5H3/b25-22+/t19-,20+,21-/m1/s1
InChIKeyUTSWLIASBVGUDW-NNIFEURMSA-N
MW400.56 g/mol
LogP4.77
Rot. Bonds8

About (3E,4S,5R)-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-5-(2-methylpropyl)-4-phenyloxolan-2-one

(3E,4S,5R)-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-5-(2-methylpropyl)-4-phenyloxolan-2-one (PubChem CID 11014869) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is (3E,4S,5R)-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-5-(2-methylpropyl)-4-phenyloxolan-2-one.

Molecular Properties

Compound Name(3E,4S,5R)-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-5-(2-methylpropyl)-4-phenyloxolan-2-one
PubChem CID11014869
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Name(3E,4S,5R)-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-5-(2-methylpropyl)-4-phenyloxolan-2-one
SMILESCCC(CC)(OC)[C@@H]1CCCN1/N=C1/C(=O)O[C@H](CC(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C24H36N2O3/c1-6-24(7-2,28-5)20-14-11-15-26(20)25-22-21(18-12-9-8-10-13-18)19(16-17(3)4)29-23(22)27/h8-10,12-13,17,19-21H,6-7,11,14-16H2,1-5H3/b25-22+/t19-,20+,21-/m1/s1
InChIKeyUTSWLIASBVGUDW-NNIFEURMSA-N
XLogP4.77
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-3-benzyl-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]oxan-2-one
CID 11012950
methyl (3R,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-phenylpentanoate
CID 13804175
methyl (4R,5S,6E)-4-benzyl-6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-5-methylhexanoate
CID 134877007
diethyl 2-[(1R,3E)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate
CID 11476985
diethyl 2-[(1R,3Z)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate
CID 177427458
diethyl 2-[(1S,3Z)-4,4,4-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-1-phenylbutyl]propanedioate
CID 177448925
Nwhoznvzkhzokw-dpsurebmsa-
CID 21669349
methyl (3S)-3-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxan-3-yl]-3-phenylpropanoate
CID 76763981
methyl 3-(2-ethyl-4-methoxy-3H-pyrazol-4-yl)-2-phenylpropanoate
CID 90970427
1-(2,5-Dimethylpyrrolidin-1-yl)propan-2-yl 2-cyclopent-2-en-1-yl-2-phenylacetate
CID 407606
tert-butyl (3R)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate
CID 10895582
methyl (3R)-3-[(2E,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxepan-3-yl]-3-phenylpropanoate
CID 10949120

Frequently Asked Questions

What is the IUPAC name of (3E,4S,5R)-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-5-(2-methylpropyl)-4-phenyloxolan-2-one?
The IUPAC name of (3E,4S,5R)-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-5-(2-methylpropyl)-4-phenyloxolan-2-one (CID 11014869) is (3E,4S,5R)-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-5-(2-methylpropyl)-4-phenyloxolan-2-one.
What is the SMILES notation for (3E,4S,5R)-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-5-(2-methylpropyl)-4-phenyloxolan-2-one?
The canonical SMILES for (3E,4S,5R)-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-5-(2-methylpropyl)-4-phenyloxolan-2-one is CCC(CC)(OC)[C@@H]1CCCN1/N=C1/C(=O)O[C@H](CC(C)C)[C@H]1c1ccccc1.
What is the InChIKey of (3E,4S,5R)-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-5-(2-methylpropyl)-4-phenyloxolan-2-one?
The InChIKey is UTSWLIASBVGUDW-NNIFEURMSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-6-24(7-2,28-5)20-14-11-15-26(20)25-22-21(18-12-9-8-10-13-18)19(16-17(3)4)29-23(22)27/h8-10,12-13,17,19-21H,6-7,11,14-16H2,1-5H3/b25-22+/t19-,20+,21-/m1/s1.
What are the key properties of (3E,4S,5R)-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-5-(2-methylpropyl)-4-phenyloxolan-2-one?
(3E,4S,5R)-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-5-(2-methylpropyl)-4-phenyloxolan-2-one has a molecular weight of 400.56 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S,5R)-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-5-(2-methylpropyl)-4-phenyloxolan-2-one is sourced from PubChem (CID 11014869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).