tert-butyl 2-fluoro-4-[[2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]benzoate

C28H33FN2O7 — CID 68683502

IUPACtert-butyl 2-fluoro-4-[[2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]benzoate
SMILESCOc1ccc([C@@H]2CC(=O)N(CC(=O)Nc3ccc(C(=O)OC(C)(C)C)c(F)c3)C2)cc1OC1CCCO1
InChIInChI=1S/C28H33FN2O7/c1-28(2,3)38-27(34)20-9-8-19(14-21(20)29)30-24(32)16-31-15-18(13-25(31)33)17-7-10-22(35-4)23(12-17)37-26-6-5-11-36-26/h7-10,12,14,18,26H,5-6,11,13,15-16H2,1-4H3,(H,30,32)/t18-,26?/m1/s1
InChIKeyWMJXHHHWWMGTGR-QOBPCVTDSA-N
MW528.58 g/mol
LogP4.26
Rot. Bonds8

About tert-butyl 2-fluoro-4-[[2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]benzoate

tert-butyl 2-fluoro-4-[[2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]benzoate (PubChem CID 68683502) has the molecular formula C28H33FN2O7 and a molecular weight of 528.58 g/mol. Its IUPAC name is tert-butyl 2-fluoro-4-[[2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 2-fluoro-4-[[2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]benzoate
PubChem CID68683502
Molecular FormulaC28H33FN2O7
Molecular Weight528.58 g/mol
Exact Mass528.23
IUPAC Nametert-butyl 2-fluoro-4-[[2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]benzoate
SMILESCOc1ccc([C@@H]2CC(=O)N(CC(=O)Nc3ccc(C(=O)OC(C)(C)C)c(F)c3)C2)cc1OC1CCCO1
InChIInChI=1S/C28H33FN2O7/c1-28(2,3)38-27(34)20-9-8-19(14-21(20)29)30-24(32)16-31-15-18(13-25(31)33)17-7-10-22(35-4)23(12-17)37-26-6-5-11-36-26/h7-10,12,14,18,26H,5-6,11,13,15-16H2,1-4H3,(H,30,32)/t18-,26?/m1/s1
InChIKeyWMJXHHHWWMGTGR-QOBPCVTDSA-N
XLogP4.26
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-fluoro-4-[[2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]benzoate 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-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 68682375
2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-phenylacetamide
CID 69370077
N-(3-fluoro-4-methylphenyl)-2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]acetamide
CID 11476245
N-(benzenesulfonyl)-2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetamide
CID 68685087
ethyl 2-[[2-[4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate
CID 87888680
2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 87540190
2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 68684485
2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]-N-(2-methoxyphenyl)-N-methylacetamide
CID 91099332
N-(2-fluoroethyl)-N-(3-fluorophenyl)-2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetamide
CID 87673410
N-(2,3-difluorophenyl)-2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]acetamide
CID 68682136
4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-1-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyrrolidin-2-one
CID 69348807
(4S)-1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrrolidin-2-one
CID 87539972

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-fluoro-4-[[2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of tert-butyl 2-fluoro-4-[[2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]benzoate (CID 68683502) is tert-butyl 2-fluoro-4-[[2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for tert-butyl 2-fluoro-4-[[2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for tert-butyl 2-fluoro-4-[[2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]benzoate is COc1ccc([C@@H]2CC(=O)N(CC(=O)Nc3ccc(C(=O)OC(C)(C)C)c(F)c3)C2)cc1OC1CCCO1.
What is the InChIKey of tert-butyl 2-fluoro-4-[[2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]benzoate?
The InChIKey is WMJXHHHWWMGTGR-QOBPCVTDSA-N. The full InChI is InChI=1S/C28H33FN2O7/c1-28(2,3)38-27(34)20-9-8-19(14-21(20)29)30-24(32)16-31-15-18(13-25(31)33)17-7-10-22(35-4)23(12-17)37-26-6-5-11-36-26/h7-10,12,14,18,26H,5-6,11,13,15-16H2,1-4H3,(H,30,32)/t18-,26?/m1/s1.
What are the key properties of tert-butyl 2-fluoro-4-[[2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]benzoate?
tert-butyl 2-fluoro-4-[[2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]benzoate has a molecular weight of 528.58 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-fluoro-4-[[2-[(4S)-4-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-2-oxopyrrolidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 68683502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).