methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate

C19H24F2N2O5 — CID 42403616

IUPACmethyl (2S,4S,5R)-5-(2,3-difluorophenyl)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate
SMILESCCOC(=O)CCNC(=O)[C@H]1C[C@@H](C(=O)OC)N(C)[C@H]1c1cccc(F)c1F
InChIInChI=1S/C19H24F2N2O5/c1-4-28-15(24)8-9-22-18(25)12-10-14(19(26)27-3)23(2)17(12)11-6-5-7-13(20)16(11)21/h5-7,12,14,17H,4,8-10H2,1-3H3,(H,22,25)/t12-,14-,17-/m0/s1
InChIKeySYZMNNBIBINBCZ-JDFRZJQESA-N
MW398.41 g/mol
LogP1.57
Rot. Bonds7

About methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate

methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate (PubChem CID 42403616) has the molecular formula C19H24F2N2O5 and a molecular weight of 398.41 g/mol. Its IUPAC name is methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-5-(2,3-difluorophenyl)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate
PubChem CID42403616
Molecular FormulaC19H24F2N2O5
Molecular Weight398.41 g/mol
Exact Mass398.17
IUPAC Namemethyl (2S,4S,5R)-5-(2,3-difluorophenyl)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate
SMILESCCOC(=O)CCNC(=O)[C@H]1C[C@@H](C(=O)OC)N(C)[C@H]1c1cccc(F)c1F
InChIInChI=1S/C19H24F2N2O5/c1-4-28-15(24)8-9-22-18(25)12-10-14(19(26)27-3)23(2)17(12)11-6-5-7-13(20)16(11)21/h5-7,12,14,17H,4,8-10H2,1-3H3,(H,22,25)/t12-,14-,17-/m0/s1
InChIKeySYZMNNBIBINBCZ-JDFRZJQESA-N
XLogP1.57
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
Ethyl 5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 3146745
1-Benzyl-3-(4-fluoro-phenyl)-5-methyl-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 3217311
H-bAla(3R-Bn(2,4,5-triF))-Oic-OEt
CID 118722408
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
ethyl (2S,3S)-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 714911
5-Ethyl-3-(3-fluoro-phenyl)-1-methyl-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 651879
Ethyl 5-ethyl-1-(4-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217411

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate (CID 42403616) is methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate is CCOC(=O)CCNC(=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)-5-(2,3-difluorophenyl)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate?
The InChIKey is SYZMNNBIBINBCZ-JDFRZJQESA-N. The full InChI is InChI=1S/C19H24F2N2O5/c1-4-28-15(24)8-9-22-18(25)12-10-14(19(26)27-3)23(2)17(12)11-6-5-7-13(20)16(11)21/h5-7,12,14,17H,4,8-10H2,1-3H3,(H,22,25)/t12-,14-,17-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate has a molecular weight of 398.41 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 42403616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).