tert-butyl N-[1-[2,5-difluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4-fluoropyrrolidin-3-yl]-N-methylcarbamate

C26H32F3N3O4 — CID 153311078

IUPACtert-butyl N-[1-[2,5-difluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4-fluoropyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CN(c2cc(F)c(CCNC(=O)OCc3ccccc3)cc2F)CC1F
InChIInChI=1S/C26H32F3N3O4/c1-26(2,3)36-25(34)31(4)23-15-32(14-21(23)29)22-13-19(27)18(12-20(22)28)10-11-30-24(33)35-16-17-8-6-5-7-9-17/h5-9,12-13,21,23H,10-11,14-16H2,1-4H3,(H,30,33)
InChIKeyJXWYGABPOYIIJX-UHFFFAOYSA-N
MW507.55 g/mol
LogP4.83
Rot. Bonds7

About tert-butyl N-[1-[2,5-difluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4-fluoropyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[2,5-difluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4-fluoropyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 153311078) has the molecular formula C26H32F3N3O4 and a molecular weight of 507.55 g/mol. Its IUPAC name is tert-butyl N-[1-[2,5-difluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4-fluoropyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2,5-difluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4-fluoropyrrolidin-3-yl]-N-methylcarbamate
PubChem CID153311078
Molecular FormulaC26H32F3N3O4
Molecular Weight507.55 g/mol
Exact Mass507.23
IUPAC Nametert-butyl N-[1-[2,5-difluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4-fluoropyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CN(c2cc(F)c(CCNC(=O)OCc3ccccc3)cc2F)CC1F
InChIInChI=1S/C26H32F3N3O4/c1-26(2,3)36-25(34)31(4)23-15-32(14-21(23)29)22-13-19(27)18(12-20(22)28)10-11-30-24(33)35-16-17-8-6-5-7-9-17/h5-9,12-13,21,23H,10-11,14-16H2,1-4H3,(H,30,33)
InChIKeyJXWYGABPOYIIJX-UHFFFAOYSA-N
XLogP4.83
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[2,5-difluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4-fluoropyrrolidin-3-yl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[2-[2,5-difluoro-4-(3-fluoropyrrolidin-1-yl)phenyl]ethyl]carbamate
CID 175196167
benzyl N-[2-(2,4-difluoro-5-hydroxyphenyl)ethyl]carbamate
CID 68718683
benzyl 2-[3-fluoro-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]anilino]acetate
CID 67148314
benzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 164791293
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939
tert-butyl N-[(2S,5R)-5-methoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]-N-methylcarbamate
CID 91379504
tert-butyl N-methyl-N-[3-(phenylmethoxycarbonylamino)propoxy]carbamate
CID 46915573
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate
CID 163373851
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 58686438
tert-butyl (2R)-2-[2-(phenylmethoxycarbonylamino)ethyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 86604954

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2,5-difluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4-fluoropyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[2,5-difluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4-fluoropyrrolidin-3-yl]-N-methylcarbamate (CID 153311078) is tert-butyl N-[1-[2,5-difluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4-fluoropyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[2,5-difluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4-fluoropyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[2,5-difluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4-fluoropyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CN(c2cc(F)c(CCNC(=O)OCc3ccccc3)cc2F)CC1F.
What is the InChIKey of tert-butyl N-[1-[2,5-difluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4-fluoropyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is JXWYGABPOYIIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3O4/c1-26(2,3)36-25(34)31(4)23-15-32(14-21(23)29)22-13-19(27)18(12-20(22)28)10-11-30-24(33)35-16-17-8-6-5-7-9-17/h5-9,12-13,21,23H,10-11,14-16H2,1-4H3,(H,30,33).
What are the key properties of tert-butyl N-[1-[2,5-difluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4-fluoropyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-[2,5-difluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4-fluoropyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 507.55 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2,5-difluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4-fluoropyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 153311078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).