ethyl (1R,3R,4R)-1-[[4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]phenyl]methyl]-3-(methanesulfonamido)-4-methylcyclopentane-1-carboxylate

C30H41FN2O7S — CID 177365329

IUPACethyl (1R,3R,4R)-1-[[4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]phenyl]methyl]-3-(methanesulfonamido)-4-methylcyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccc(F)c(-c3ccccc3OCCNC(=O)OC(C)(C)C)c2)C[C@@H](C)[C@H](NS(C)(=O)=O)C1
InChIInChI=1S/C30H41FN2O7S/c1-7-38-27(34)30(17-20(2)25(19-30)33-41(6,36)37)18-21-12-13-24(31)23(16-21)22-10-8-9-11-26(22)39-15-14-32-28(35)40-29(3,4)5/h8-13,16,20,25,33H,7,14-15,17-19H2,1-6H3,(H,32,35)/t20-,25-,30-/m1/s1
InChIKeyZIFQWAHULDRLOG-FLVRFYSZSA-N
MW592.73 g/mol
LogP4.84
Rot. Bonds11

About ethyl (1R,3R,4R)-1-[[4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]phenyl]methyl]-3-(methanesulfonamido)-4-methylcyclopentane-1-carboxylate

ethyl (1R,3R,4R)-1-[[4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]phenyl]methyl]-3-(methanesulfonamido)-4-methylcyclopentane-1-carboxylate (PubChem CID 177365329) has the molecular formula C30H41FN2O7S and a molecular weight of 592.73 g/mol. Its IUPAC name is ethyl (1R,3R,4R)-1-[[4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]phenyl]methyl]-3-(methanesulfonamido)-4-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3R,4R)-1-[[4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]phenyl]methyl]-3-(methanesulfonamido)-4-methylcyclopentane-1-carboxylate
PubChem CID177365329
Molecular FormulaC30H41FN2O7S
Molecular Weight592.73 g/mol
Exact Mass592.26
IUPAC Nameethyl (1R,3R,4R)-1-[[4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]phenyl]methyl]-3-(methanesulfonamido)-4-methylcyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccc(F)c(-c3ccccc3OCCNC(=O)OC(C)(C)C)c2)C[C@@H](C)[C@H](NS(C)(=O)=O)C1
InChIInChI=1S/C30H41FN2O7S/c1-7-38-27(34)30(17-20(2)25(19-30)33-41(6,36)37)18-21-12-13-24(31)23(16-21)22-10-8-9-11-26(22)39-15-14-32-28(35)40-29(3,4)5/h8-13,16,20,25,33H,7,14-15,17-19H2,1-6H3,(H,32,35)/t20-,25-,30-/m1/s1
InChIKeyZIFQWAHULDRLOG-FLVRFYSZSA-N
XLogP4.84
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.73
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (1R,3R,4R)-1-[[4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]phenyl]methyl]-3-(methanesulfonamido)-4-methylcyclopentane-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153
tert-butyl N-[2-[5-(benzenesulfonylmethyl)-2-ethylphenoxy]ethyl]carbamate
CID 141296202
tert-butyl N-[2-[2-(3-amino-1,2-oxazol-5-yl)phenoxy]ethyl]carbamate
CID 176654089
tert-butyl N-[2-[2-[5-[[3-chloro-5-[(dimethylaminomethylideneamino)carbamoyl]-2-methoxyphenyl]sulfonylamino]-2,4-difluorophenyl]phenoxy]ethyl]carbamate
CID 174144158
1-O-tert-butyl 2-O-methyl (2S,4R)-2-[(3-bromo-4-fluorophenyl)methyl]-4-(methanesulfonamido)pyrrolidine-1,2-dicarboxylate
CID 177365305
tert-butyl N-[2-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]ethyl]carbamate
CID 170985629
3-(3,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid
CID 122623429
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
ethyl 2-[3-fluoro-4-[[7-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]amino]phenyl]acetate
CID 142487409
tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914
tert-butyl N-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]carbamate
CID 59174464

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3R,4R)-1-[[4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]phenyl]methyl]-3-(methanesulfonamido)-4-methylcyclopentane-1-carboxylate?
The IUPAC name of ethyl (1R,3R,4R)-1-[[4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]phenyl]methyl]-3-(methanesulfonamido)-4-methylcyclopentane-1-carboxylate (CID 177365329) is ethyl (1R,3R,4R)-1-[[4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]phenyl]methyl]-3-(methanesulfonamido)-4-methylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1R,3R,4R)-1-[[4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]phenyl]methyl]-3-(methanesulfonamido)-4-methylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1R,3R,4R)-1-[[4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]phenyl]methyl]-3-(methanesulfonamido)-4-methylcyclopentane-1-carboxylate is CCOC(=O)[C@@]1(Cc2ccc(F)c(-c3ccccc3OCCNC(=O)OC(C)(C)C)c2)C[C@@H](C)[C@H](NS(C)(=O)=O)C1.
What is the InChIKey of ethyl (1R,3R,4R)-1-[[4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]phenyl]methyl]-3-(methanesulfonamido)-4-methylcyclopentane-1-carboxylate?
The InChIKey is ZIFQWAHULDRLOG-FLVRFYSZSA-N. The full InChI is InChI=1S/C30H41FN2O7S/c1-7-38-27(34)30(17-20(2)25(19-30)33-41(6,36)37)18-21-12-13-24(31)23(16-21)22-10-8-9-11-26(22)39-15-14-32-28(35)40-29(3,4)5/h8-13,16,20,25,33H,7,14-15,17-19H2,1-6H3,(H,32,35)/t20-,25-,30-/m1/s1.
What are the key properties of ethyl (1R,3R,4R)-1-[[4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]phenyl]methyl]-3-(methanesulfonamido)-4-methylcyclopentane-1-carboxylate?
ethyl (1R,3R,4R)-1-[[4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]phenyl]methyl]-3-(methanesulfonamido)-4-methylcyclopentane-1-carboxylate has a molecular weight of 592.73 g/mol, XLogP of 4.84, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3R,4R)-1-[[4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]phenyl]methyl]-3-(methanesulfonamido)-4-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 177365329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).