(4-nitrophenyl)methyl (2S,4R)-2-cyano-4-methylsulfonyloxypyrrolidine-1-carboxylate

C14H15N3O7S — CID 18638793

IUPAC(4-nitrophenyl)methyl (2S,4R)-2-cyano-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCS(=O)(=O)O[C@@H]1C[C@@H](C#N)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H15N3O7S/c1-25(21,22)24-13-6-12(7-15)16(8-13)14(18)23-9-10-2-4-11(5-3-10)17(19)20/h2-5,12-13H,6,8-9H2,1H3/t12-,13+/m0/s1
InChIKeyDAFGWMVMEDKGOV-QWHCGFSZSA-N
MW369.36 g/mol
LogP1.17
Rot. Bonds5

About (4-nitrophenyl)methyl (2S,4R)-2-cyano-4-methylsulfonyloxypyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4R)-2-cyano-4-methylsulfonyloxypyrrolidine-1-carboxylate (PubChem CID 18638793) has the molecular formula C14H15N3O7S and a molecular weight of 369.36 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4R)-2-cyano-4-methylsulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4R)-2-cyano-4-methylsulfonyloxypyrrolidine-1-carboxylate
PubChem CID18638793
Molecular FormulaC14H15N3O7S
Molecular Weight369.36 g/mol
Exact Mass369.06
IUPAC Name(4-nitrophenyl)methyl (2S,4R)-2-cyano-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCS(=O)(=O)O[C@@H]1C[C@@H](C#N)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H15N3O7S/c1-25(21,22)24-13-6-12(7-15)16(8-13)14(18)23-9-10-2-4-11(5-3-10)17(19)20/h2-5,12-13H,6,8-9H2,1H3/t12-,13+/m0/s1
InChIKeyDAFGWMVMEDKGOV-QWHCGFSZSA-N
XLogP1.17
TPSA139.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 51.17
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (2S,4R)-2-(acetamidomethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 139608447
(4-nitrophenyl)methyl (2S,4R)-2-[(2-amino-2-oxoethoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18641549
2-O-ethoxycarbonyl 1-O-[(4-nitrophenyl)methyl] (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 25054909
(4-nitrophenyl)methyl (2S,4R)-2-[(1R,2R)-2-(dimethylcarbamoyl)cyclopropyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57235017
(4-nitrophenyl)methyl (2S,4R)-2-[[2-(cyanoamino)ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57114237
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-cyanopyrrolidine-1-carboxylate
CID 57287687
(4-nitrophenyl)methyl 2-[[2-[carbamoyl(methyl)amino]-2-oxoethyl]sulfanylmethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 76500494
(4-nitrophenyl)methyl (2S,4R)-2-(3-methyl-2-oxoimidazolidine-1-carbonyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18639280
(4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 22242766
(4-nitrophenyl)methyl (2S,4R)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 86752003
(4-nitrophenyl)methyl (2S,4R)-2-[(3-acetyl-2-oxoimidazolidin-1-yl)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 15056165
(4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 10675232

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4R)-2-cyano-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4R)-2-cyano-4-methylsulfonyloxypyrrolidine-1-carboxylate (CID 18638793) is (4-nitrophenyl)methyl (2S,4R)-2-cyano-4-methylsulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4R)-2-cyano-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4R)-2-cyano-4-methylsulfonyloxypyrrolidine-1-carboxylate is CS(=O)(=O)O[C@@H]1C[C@@H](C#N)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4R)-2-cyano-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is DAFGWMVMEDKGOV-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H15N3O7S/c1-25(21,22)24-13-6-12(7-15)16(8-13)14(18)23-9-10-2-4-11(5-3-10)17(19)20/h2-5,12-13H,6,8-9H2,1H3/t12-,13+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4R)-2-cyano-4-methylsulfonyloxypyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4R)-2-cyano-4-methylsulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 369.36 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4R)-2-cyano-4-methylsulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 18638793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).