2-[(5R)-3-[(3,4-difluorophenyl)carbamoyl]-2,5,6-trimethyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid

C19H18F2N2O4 — CID 142295211

IUPAC2-[(5R)-3-[(3,4-difluorophenyl)carbamoyl]-2,5,6-trimethyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid
SMILESCc1c(C(=O)C(=O)O)c2n(c1C(=O)Nc1ccc(F)c(F)c1)[C@H](C)C(C)C2
InChIInChI=1S/C19H18F2N2O4/c1-8-6-14-15(17(24)19(26)27)9(2)16(23(14)10(8)3)18(25)22-11-4-5-12(20)13(21)7-11/h4-5,7-8,10H,6H2,1-3H3,(H,22,25)(H,26,27)/t8?,10-/m1/s1
InChIKeyVRRGATUGVBUJSA-LHIURRSHSA-N
MW376.36 g/mol
LogP3.35
Rot. Bonds4

About 2-[(5R)-3-[(3,4-difluorophenyl)carbamoyl]-2,5,6-trimethyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid

2-[(5R)-3-[(3,4-difluorophenyl)carbamoyl]-2,5,6-trimethyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid (PubChem CID 142295211) has the molecular formula C19H18F2N2O4 and a molecular weight of 376.36 g/mol. Its IUPAC name is 2-[(5R)-3-[(3,4-difluorophenyl)carbamoyl]-2,5,6-trimethyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(5R)-3-[(3,4-difluorophenyl)carbamoyl]-2,5,6-trimethyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid
PubChem CID142295211
Molecular FormulaC19H18F2N2O4
Molecular Weight376.36 g/mol
Exact Mass376.12
IUPAC Name2-[(5R)-3-[(3,4-difluorophenyl)carbamoyl]-2,5,6-trimethyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid
SMILESCc1c(C(=O)C(=O)O)c2n(c1C(=O)Nc1ccc(F)c(F)c1)[C@H](C)C(C)C2
InChIInChI=1S/C19H18F2N2O4/c1-8-6-14-15(17(24)19(26)27)9(2)16(23(14)10(8)3)18(25)22-11-4-5-12(20)13(21)7-11/h4-5,7-8,10H,6H2,1-3H3,(H,22,25)(H,26,27)/t8?,10-/m1/s1
InChIKeyVRRGATUGVBUJSA-LHIURRSHSA-N
XLogP3.35
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(5R)-3-[(3,4-difluorophenyl)carbamoyl]-2,5,6-trimethyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[(3,4-difluorophenyl)carbamoyl]-2,4-dimethyl-1-prop-2-ynylpyrrol-3-yl]-2-oxoacetic acid
CID 146512538
(2R,4R)-N-(3,4-difluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
CID 134302792
N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide
CID 130421423
5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450352
N-(3,4-difluorophenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 134599126
1-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 134285261
(2R,4R)-8-methyl-7-[2-[(3-methyl-1-methylidene-1-oxothietan-3-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
CID 163689320
N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5-dimethyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(5R)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5-dimethyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(5S)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5-dimethyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 159909727
N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5-dimethyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 134285240
(2R,4R)-N-(3,4-difluorophenyl)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide
CID 139507377
4-acetyl-N-(3,4-difluorophenyl)-3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxamide
CID 146512539
4-[2-[[(2Z)-2-amino-2-hydrazinylideneethyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
CID 130421477

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-3-[(3,4-difluorophenyl)carbamoyl]-2,5,6-trimethyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(5R)-3-[(3,4-difluorophenyl)carbamoyl]-2,5,6-trimethyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid (CID 142295211) is 2-[(5R)-3-[(3,4-difluorophenyl)carbamoyl]-2,5,6-trimethyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(5R)-3-[(3,4-difluorophenyl)carbamoyl]-2,5,6-trimethyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(5R)-3-[(3,4-difluorophenyl)carbamoyl]-2,5,6-trimethyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid is Cc1c(C(=O)C(=O)O)c2n(c1C(=O)Nc1ccc(F)c(F)c1)[C@H](C)C(C)C2.
What is the InChIKey of 2-[(5R)-3-[(3,4-difluorophenyl)carbamoyl]-2,5,6-trimethyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid?
The InChIKey is VRRGATUGVBUJSA-LHIURRSHSA-N. The full InChI is InChI=1S/C19H18F2N2O4/c1-8-6-14-15(17(24)19(26)27)9(2)16(23(14)10(8)3)18(25)22-11-4-5-12(20)13(21)7-11/h4-5,7-8,10H,6H2,1-3H3,(H,22,25)(H,26,27)/t8?,10-/m1/s1.
What are the key properties of 2-[(5R)-3-[(3,4-difluorophenyl)carbamoyl]-2,5,6-trimethyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid?
2-[(5R)-3-[(3,4-difluorophenyl)carbamoyl]-2,5,6-trimethyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid has a molecular weight of 376.36 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-3-[(3,4-difluorophenyl)carbamoyl]-2,5,6-trimethyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 142295211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).