tert-butyl (2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylate

C21H26F6N4O5 — CID 58874496

IUPACtert-butyl (2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CNc1ccc(C(=O)N(CC(F)(F)F)CC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C21H26F6N4O5/c1-19(2,3)36-18(33)30-8-4-5-14(30)10-28-15-7-6-13(9-16(15)31(34)35)17(32)29(11-20(22,23)24)12-21(25,26)27/h6-7,9,14,28H,4-5,8,10-12H2,1-3H3/t14-/m1/s1
InChIKeyGRROEHMIBHYUMU-CQSZACIVSA-N
MW528.45 g/mol
LogP4.97
Rot. Bonds7

About tert-butyl (2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylate (PubChem CID 58874496) has the molecular formula C21H26F6N4O5 and a molecular weight of 528.45 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylate
PubChem CID58874496
Molecular FormulaC21H26F6N4O5
Molecular Weight528.45 g/mol
Exact Mass528.18
IUPAC Nametert-butyl (2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CNc1ccc(C(=O)N(CC(F)(F)F)CC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C21H26F6N4O5/c1-19(2,3)36-18(33)30-8-4-5-14(30)10-28-15-7-6-13(9-16(15)31(34)35)17(32)29(11-20(22,23)24)12-21(25,26)27/h6-7,9,14,28H,4-5,8,10-12H2,1-3H3/t14-/m1/s1
InChIKeyGRROEHMIBHYUMU-CQSZACIVSA-N
XLogP4.97
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.45
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid
CID 154511731
tert-butyl (2R)-2-[[4-(diethylcarbamoyl)-2-nitroanilino]methyl]azepane-1-carboxylate
CID 142973015
tert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate
CID 134318141
tert-butyl 2-[[4-(dimethylamino)anilino]methyl]pyrrolidine-1-carboxylate
CID 106637002
tert-butyl 2-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 57355399
tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
6-bromo-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid
CID 138487970
tert-butyl 2-[(4-chloro-3-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106637428
tert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638370
tert-butyl 2-[(2,4,6-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638684
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 123815493

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylate (CID 58874496) is tert-butyl (2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1CNc1ccc(C(=O)N(CC(F)(F)F)CC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl (2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is GRROEHMIBHYUMU-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26F6N4O5/c1-19(2,3)36-18(33)30-8-4-5-14(30)10-28-15-7-6-13(9-16(15)31(34)35)17(32)29(11-20(22,23)24)12-21(25,26)27/h6-7,9,14,28H,4-5,8,10-12H2,1-3H3/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 528.45 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58874496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).