(4-nitrophenyl)methyl (2R)-2-[[(3S)-1-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate

C19H21F3N4O7 — CID 70100332

IUPAC(4-nitrophenyl)methyl (2R)-2-[[(3S)-1-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(N[C@H]1CCN(OC(=O)C(F)(F)F)C1)[C@H]1CCCN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21F3N4O7/c20-19(21,22)17(28)33-24-9-7-13(10-24)23-16(27)15-2-1-8-25(15)18(29)32-11-12-3-5-14(6-4-12)26(30)31/h3-6,13,15H,1-2,7-11H2,(H,23,27)/t13-,15+/m0/s1
InChIKeyAEOLDUSESJMZAB-DZGCQCFKSA-N
MW474.39 g/mol
LogP1.91
Rot. Bonds6

About (4-nitrophenyl)methyl (2R)-2-[[(3S)-1-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2R)-2-[[(3S)-1-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 70100332) has the molecular formula C19H21F3N4O7 and a molecular weight of 474.39 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2R)-2-[[(3S)-1-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2R)-2-[[(3S)-1-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID70100332
Molecular FormulaC19H21F3N4O7
Molecular Weight474.39 g/mol
Exact Mass474.14
IUPAC Name(4-nitrophenyl)methyl (2R)-2-[[(3S)-1-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(N[C@H]1CCN(OC(=O)C(F)(F)F)C1)[C@H]1CCCN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21F3N4O7/c20-19(21,22)17(28)33-24-9-7-13(10-24)23-16(27)15-2-1-8-25(15)18(29)32-11-12-3-5-14(6-4-12)26(30)31/h3-6,13,15H,1-2,7-11H2,(H,23,27)/t13-,15+/m0/s1
InChIKeyAEOLDUSESJMZAB-DZGCQCFKSA-N
XLogP1.91
TPSA131.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(4-nitrophenyl)methyl (2S)-2-(azetidin-3-ylcarbamoyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 70277002
(4-nitrophenyl)methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]piperidine-1-carboxylate
CID 57040603
[(3S)-3-[[(2S)-2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propanoyl]amino]pyrrolidin-1-yl] 2,2,2-trifluoroacetate
CID 173254746
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3S)-3-[[(2S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59044300
(4-nitrophenyl)methyl 3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 152747110
2,2,2-trifluoroethyl (2R)-2-[[(3R)-1-cyclopropylpyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 95279464
(4-nitrophenyl)methyl 2-[2-(dimethylamino)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 154478977
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
(2S)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11290073
tert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 11754780
(4-nitrophenyl)methyl 2-[4-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate
CID 173310486

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2R)-2-[[(3S)-1-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2R)-2-[[(3S)-1-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 70100332) is (4-nitrophenyl)methyl (2R)-2-[[(3S)-1-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2R)-2-[[(3S)-1-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2R)-2-[[(3S)-1-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate is O=C(N[C@H]1CCN(OC(=O)C(F)(F)F)C1)[C@H]1CCCN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2R)-2-[[(3S)-1-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is AEOLDUSESJMZAB-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H21F3N4O7/c20-19(21,22)17(28)33-24-9-7-13(10-24)23-16(27)15-2-1-8-25(15)18(29)32-11-12-3-5-14(6-4-12)26(30)31/h3-6,13,15H,1-2,7-11H2,(H,23,27)/t13-,15+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2R)-2-[[(3S)-1-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2R)-2-[[(3S)-1-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 474.39 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2R)-2-[[(3S)-1-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70100332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).