(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3S)-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate

C16H19N3O6 — CID 10831630

IUPAC(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3S)-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate
SMILESO=C1C[C@H]([C@@H]2C[C@@H](O)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)CN1
InChIInChI=1S/C16H19N3O6/c20-13-6-14(11-5-15(21)17-7-11)18(8-13)16(22)25-9-10-1-3-12(4-2-10)19(23)24/h1-4,11,13-14,20H,5-9H2,(H,17,21)/t11-,13+,14-/m0/s1
InChIKeySDGQAWAVCIYNRG-YUTCNCBUSA-N
MW349.34 g/mol
LogP0.80
Rot. Bonds4

About (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3S)-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3S)-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate (PubChem CID 10831630) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3S)-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3S)-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate
PubChem CID10831630
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Name(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3S)-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate
SMILESO=C1C[C@H]([C@@H]2C[C@@H](O)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)CN1
InChIInChI=1S/C16H19N3O6/c20-13-6-14(11-5-15(21)17-7-11)18(8-13)16(22)25-9-10-1-3-12(4-2-10)19(23)24/h1-4,11,13-14,20H,5-9H2,(H,17,21)/t11-,13+,14-/m0/s1
InChIKeySDGQAWAVCIYNRG-YUTCNCBUSA-N
XLogP0.80
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 50.80
H-Bond Donors ≤ 52
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

(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(3S)-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 10621384
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 10673368
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[4-[(4-nitrophenyl)methoxycarbonylamino]-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 18657859
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57024778
(4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 56617601
(4-nitrophenyl)methyl (2S,4R)-2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 57215200
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 15086216
bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
CID 14852197
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 57291745
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(4-oxoazetidin-2-yl)pyrrolidine-1-carboxylate
CID 57310820
(4-nitrophenyl)methyl (2S,4R)-2-(difluoromethylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 56991440
(4-nitrophenyl)methyl (2S,4R)-2-(2-aminoethylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 57315103

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3S)-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3S)-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate (CID 10831630) is (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3S)-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3S)-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3S)-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate is O=C1C[C@H]([C@@H]2C[C@@H](O)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)CN1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3S)-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is SDGQAWAVCIYNRG-YUTCNCBUSA-N. The full InChI is InChI=1S/C16H19N3O6/c20-13-6-14(11-5-15(21)17-7-11)18(8-13)16(22)25-9-10-1-3-12(4-2-10)19(23)24/h1-4,11,13-14,20H,5-9H2,(H,17,21)/t11-,13+,14-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3S)-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3S)-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 349.34 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3S)-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10831630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).