tert-butyl 1-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate

C29H30ClFN4O6 — CID 68807414

IUPACtert-butyl 1-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate
SMILESCO[C@@H]1C[C@H](C(=O)Nc2ccc(-n3cccc(C(=O)OC(C)(C)C)c3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C29H30ClFN4O6/c1-29(2,3)41-27(38)21-6-5-13-34(26(21)37)19-11-12-23(22(31)14-19)33-25(36)24-15-20(40-4)16-35(24)28(39)32-18-9-7-17(30)8-10-18/h5-14,20,24H,15-16H2,1-4H3,(H,32,39)(H,33,36)/t20-,24-/m1/s1
InChIKeyNFBOGDUOBMRIIN-HYBUGGRVSA-N
MW585.03 g/mol
LogP4.85
Rot. Bonds6

About tert-butyl 1-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate

tert-butyl 1-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate (PubChem CID 68807414) has the molecular formula C29H30ClFN4O6 and a molecular weight of 585.03 g/mol. Its IUPAC name is tert-butyl 1-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate
PubChem CID68807414
Molecular FormulaC29H30ClFN4O6
Molecular Weight585.03 g/mol
Exact Mass584.18
IUPAC Nametert-butyl 1-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate
SMILESCO[C@@H]1C[C@H](C(=O)Nc2ccc(-n3cccc(C(=O)OC(C)(C)C)c3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C29H30ClFN4O6/c1-29(2,3)41-27(38)21-6-5-13-34(26(21)37)19-11-12-23(22(31)14-19)33-25(36)24-15-20(40-4)16-35(24)28(39)32-18-9-7-17(30)8-10-18/h5-14,20,24H,15-16H2,1-4H3,(H,32,39)(H,33,36)/t20-,24-/m1/s1
InChIKeyNFBOGDUOBMRIIN-HYBUGGRVSA-N
XLogP4.85
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.03
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate
CID 90728808
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(4-hydroxy-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 68808052
(2R,4R)-2-N-[4-(5-chloro-2-oxo-1-pyridinyl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 59768169
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(4-methyl-3-nitro-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 87736921
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(4-oxofuro[3,2-c]pyridin-5-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 69215112
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 21026057
(2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 68806684
2-N-[4-[2-(aminomethyl)-5-oxo-2H-pyrrol-1-yl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 10128319
(2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(3-iodo-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 68808509
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 10311348
(2R,4R)-2-N-[4-(3-benzoyl-2-oxopyrrolidin-1-yl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 68913283
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-(5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-1-yl)-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 68807963

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate?
The IUPAC name of tert-butyl 1-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate (CID 68807414) is tert-butyl 1-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate?
The canonical SMILES for tert-butyl 1-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate is CO[C@@H]1C[C@H](C(=O)Nc2ccc(-n3cccc(C(=O)OC(C)(C)C)c3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1.
What is the InChIKey of tert-butyl 1-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate?
The InChIKey is NFBOGDUOBMRIIN-HYBUGGRVSA-N. The full InChI is InChI=1S/C29H30ClFN4O6/c1-29(2,3)41-27(38)21-6-5-13-34(26(21)37)19-11-12-23(22(31)14-19)33-25(36)24-15-20(40-4)16-35(24)28(39)32-18-9-7-17(30)8-10-18/h5-14,20,24H,15-16H2,1-4H3,(H,32,39)(H,33,36)/t20-,24-/m1/s1.
What are the key properties of tert-butyl 1-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate?
tert-butyl 1-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate has a molecular weight of 585.03 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 68807414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).