(1R,2R,5S)-3-[3-(3-fluorophenyl)propanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C24H30FN3O4 — CID 155803063

IUPAC(1R,2R,5S)-3-[3-(3-fluorophenyl)propanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)[C@@H]2[C@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)CCc3cccc(F)c3)C[C@@H]21
InChIInChI=1S/C24H30FN3O4/c1-24(2)18-12-28(19(30)7-6-14-4-3-5-16(25)10-14)21(20(18)24)23(32)27-17(13-29)11-15-8-9-26-22(15)31/h3-5,10,13,15,17-18,20-21H,6-9,11-12H2,1-2H3,(H,26,31)(H,27,32)/t15-,17-,18-,20-,21+/m0/s1
InChIKeyPTPKDVBJZQYYAA-NMKBPFOZSA-N
MW443.52 g/mol
LogP1.45
Rot. Bonds8

About (1R,2R,5S)-3-[3-(3-fluorophenyl)propanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2R,5S)-3-[3-(3-fluorophenyl)propanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 155803063) has the molecular formula C24H30FN3O4 and a molecular weight of 443.52 g/mol. Its IUPAC name is (1R,2R,5S)-3-[3-(3-fluorophenyl)propanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,5S)-3-[3-(3-fluorophenyl)propanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID155803063
Molecular FormulaC24H30FN3O4
Molecular Weight443.52 g/mol
Exact Mass443.22
IUPAC Name(1R,2R,5S)-3-[3-(3-fluorophenyl)propanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)[C@@H]2[C@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)CCc3cccc(F)c3)C[C@@H]21
InChIInChI=1S/C24H30FN3O4/c1-24(2)18-12-28(19(30)7-6-14-4-3-5-16(25)10-14)21(20(18)24)23(32)27-17(13-29)11-15-8-9-26-22(15)31/h3-5,10,13,15,17-18,20-21H,6-9,11-12H2,1-2H3,(H,26,31)(H,27,32)/t15-,17-,18-,20-,21+/m0/s1
InChIKeyPTPKDVBJZQYYAA-NMKBPFOZSA-N
XLogP1.45
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,5S)-3-[3-(3-fluorophenyl)propanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-3-[3-(3-fluorophenyl)propanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2R,5S)-3-[3-(3-fluorophenyl)propanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 155803063) is (1R,2R,5S)-3-[3-(3-fluorophenyl)propanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2R,5S)-3-[3-(3-fluorophenyl)propanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2R,5S)-3-[3-(3-fluorophenyl)propanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)[C@@H]2[C@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)CCc3cccc(F)c3)C[C@@H]21.
What is the InChIKey of (1R,2R,5S)-3-[3-(3-fluorophenyl)propanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is PTPKDVBJZQYYAA-NMKBPFOZSA-N. The full InChI is InChI=1S/C24H30FN3O4/c1-24(2)18-12-28(19(30)7-6-14-4-3-5-16(25)10-14)21(20(18)24)23(32)27-17(13-29)11-15-8-9-26-22(15)31/h3-5,10,13,15,17-18,20-21H,6-9,11-12H2,1-2H3,(H,26,31)(H,27,32)/t15-,17-,18-,20-,21+/m0/s1.
What are the key properties of (1R,2R,5S)-3-[3-(3-fluorophenyl)propanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2R,5S)-3-[3-(3-fluorophenyl)propanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 443.52 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-3-[3-(3-fluorophenyl)propanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 155803063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).