methyl (2S,4S,5R)-4-(butylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate

C18H24F2N2O3 — CID 42567158

IUPACmethyl (2S,4S,5R)-4-(butylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate
SMILESCCCCNC(=O)[C@H]1C[C@@H](C(=O)OC)N(C)[C@H]1c1cccc(F)c1F
InChIInChI=1S/C18H24F2N2O3/c1-4-5-9-21-17(23)12-10-14(18(24)25-3)22(2)16(12)11-7-6-8-13(19)15(11)20/h6-8,12,14,16H,4-5,9-10H2,1-3H3,(H,21,23)/t12-,14-,16-/m0/s1
InChIKeyXFJHSNQBXRKINF-NOLJZWGESA-N
MW354.40 g/mol
LogP2.42
Rot. Bonds6

About methyl (2S,4S,5R)-4-(butylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate

methyl (2S,4S,5R)-4-(butylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate (PubChem CID 42567158) has the molecular formula C18H24F2N2O3 and a molecular weight of 354.40 g/mol. Its IUPAC name is methyl (2S,4S,5R)-4-(butylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-4-(butylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate
PubChem CID42567158
Molecular FormulaC18H24F2N2O3
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC Namemethyl (2S,4S,5R)-4-(butylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate
SMILESCCCCNC(=O)[C@H]1C[C@@H](C(=O)OC)N(C)[C@H]1c1cccc(F)c1F
InChIInChI=1S/C18H24F2N2O3/c1-4-5-9-21-17(23)12-10-14(18(24)25-3)22(2)16(12)11-7-6-8-13(19)15(11)20/h6-8,12,14,16H,4-5,9-10H2,1-3H3,(H,21,23)/t12-,14-,16-/m0/s1
InChIKeyXFJHSNQBXRKINF-NOLJZWGESA-N
XLogP2.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,5-Diethyl-3-(3-fluoro-phenyl)-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 644581
1,5-Diethyl-3-(3-fluoro-phenyl)-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 648847
1-Benzyl-5-ethyl-3-(2-fluoro-phenyl)-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 649253
1-Ethyl-3-(3-fluoro-phenyl)-5-methyl-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 653820
1-Benzyl-3-(4-fluoro-phenyl)-5-methyl-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 3217311
methyl (1S,3R,3aS,6aR)-5-ethyl-3-methyl-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892276
methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-fluorophenyl)phenyl]-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892309
H-bAla(3R-Bn(2,4,5-triF))-Oic-OEt
CID 118722408
methyl (1S,3R,3aS,6aR)-1-[4-(4-fluorophenyl)phenyl]-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892290
5-Ethyl-3-(3-fluoro-phenyl)-4,6-dioxo-1-propyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 651985
Ethyl 5-ethyl-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217421
methyl (1S,3R,3aS,6aR)-1-[4-(4-fluorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892274

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-4-(butylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-4-(butylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate (CID 42567158) is methyl (2S,4S,5R)-4-(butylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-4-(butylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-4-(butylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate is CCCCNC(=O)[C@H]1C[C@@H](C(=O)OC)N(C)[C@H]1c1cccc(F)c1F.
What is the InChIKey of methyl (2S,4S,5R)-4-(butylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate?
The InChIKey is XFJHSNQBXRKINF-NOLJZWGESA-N. The full InChI is InChI=1S/C18H24F2N2O3/c1-4-5-9-21-17(23)12-10-14(18(24)25-3)22(2)16(12)11-7-6-8-13(19)15(11)20/h6-8,12,14,16H,4-5,9-10H2,1-3H3,(H,21,23)/t12-,14-,16-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-4-(butylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-4-(butylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate has a molecular weight of 354.40 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-4-(butylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 42567158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).