benzyl 2-[3-fluoro-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]anilino]acetate

C25H32FN3O4 — CID 67148314

IUPACbenzyl 2-[3-fluoro-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]anilino]acetate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2ccc(NCC(=O)OCc3ccccc3)cc2F)C1
InChIInChI=1S/C25H32FN3O4/c1-25(2,3)33-24(31)28(4)20-12-13-29(16-20)22-11-10-19(14-21(22)26)27-15-23(30)32-17-18-8-6-5-7-9-18/h5-11,14,20,27H,12-13,15-17H2,1-4H3/t20-/m1/s1
InChIKeyFOAKDXBOFHQFOT-HXUWFJFHSA-N
MW457.55 g/mol
LogP4.43
Rot. Bonds7

About benzyl 2-[3-fluoro-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]anilino]acetate

benzyl 2-[3-fluoro-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]anilino]acetate (PubChem CID 67148314) has the molecular formula C25H32FN3O4 and a molecular weight of 457.55 g/mol. Its IUPAC name is benzyl 2-[3-fluoro-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]anilino]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-fluoro-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]anilino]acetate
PubChem CID67148314
Molecular FormulaC25H32FN3O4
Molecular Weight457.55 g/mol
Exact Mass457.24
IUPAC Namebenzyl 2-[3-fluoro-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]anilino]acetate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2ccc(NCC(=O)OCc3ccccc3)cc2F)C1
InChIInChI=1S/C25H32FN3O4/c1-25(2,3)33-24(31)28(4)20-12-13-29(16-20)22-11-10-19(14-21(22)26)27-15-23(30)32-17-18-8-6-5-7-9-18/h5-11,14,20,27H,12-13,15-17H2,1-4H3/t20-/m1/s1
InChIKeyFOAKDXBOFHQFOT-HXUWFJFHSA-N
XLogP4.43
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598
tert-butyl N-[1-[2-fluoro-4-[methyl-(4-phenylbenzoyl)amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58866973
tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 68991336
tert-butyl N-[(3R)-1-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 164518049
tert-butyl N-[(3R)-1-[2-amino-6-(phenylmethoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate
CID 141306288
tert-butyl N-[1-(4-amino-2-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 154070224
benzyl 4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]piperidine-1-carboxylate
CID 177301155
tert-butyl 4-[4-[(2,3-dihydroxy-4-oxo-4-phenylmethoxybutyl)amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 56977484
tert-butyl N-[1-[4-[(4-butoxybenzoyl)-methylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen
CID 159589236
tert-butyl N-[1-[2-fluoro-4-[methyl-[4-(2-methylpropoxy)benzoyl]amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen
CID 159475923
benzyl (2S)-2-methyl-8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 170625492

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-fluoro-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]anilino]acetate?
The IUPAC name of benzyl 2-[3-fluoro-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]anilino]acetate (CID 67148314) is benzyl 2-[3-fluoro-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]anilino]acetate.
What is the SMILES notation for benzyl 2-[3-fluoro-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]anilino]acetate?
The canonical SMILES for benzyl 2-[3-fluoro-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]anilino]acetate is CN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2ccc(NCC(=O)OCc3ccccc3)cc2F)C1.
What is the InChIKey of benzyl 2-[3-fluoro-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]anilino]acetate?
The InChIKey is FOAKDXBOFHQFOT-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H32FN3O4/c1-25(2,3)33-24(31)28(4)20-12-13-29(16-20)22-11-10-19(14-21(22)26)27-15-23(30)32-17-18-8-6-5-7-9-18/h5-11,14,20,27H,12-13,15-17H2,1-4H3/t20-/m1/s1.
What are the key properties of benzyl 2-[3-fluoro-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]anilino]acetate?
benzyl 2-[3-fluoro-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]anilino]acetate has a molecular weight of 457.55 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-fluoro-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]anilino]acetate is sourced from PubChem (CID 67148314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).