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

C16H21N3O8S — CID 139608447

IUPAC(4-nitrophenyl)methyl (2S,4R)-2-(acetamidomethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCC(=O)NC[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H21N3O8S/c1-11(20)17-8-14-7-15(27-28(2,24)25)9-18(14)16(21)26-10-12-3-5-13(6-4-12)19(22)23/h3-6,14-15H,7-10H2,1-2H3,(H,17,20)/t14-,15+/m0/s1
InChIKeyKQAAHKSECDALTD-LSDHHAIUSA-N
MW415.42 g/mol
LogP0.79
Rot. Bonds7

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

(4-nitrophenyl)methyl (2S,4R)-2-(acetamidomethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate (PubChem CID 139608447) has the molecular formula C16H21N3O8S and a molecular weight of 415.42 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4R)-2-(acetamidomethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4R)-2-(acetamidomethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
PubChem CID139608447
Molecular FormulaC16H21N3O8S
Molecular Weight415.42 g/mol
Exact Mass415.10
IUPAC Name(4-nitrophenyl)methyl (2S,4R)-2-(acetamidomethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCC(=O)NC[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H21N3O8S/c1-11(20)17-8-14-7-15(27-28(2,24)25)9-18(14)16(21)26-10-12-3-5-13(6-4-12)19(22)23/h3-6,14-15H,7-10H2,1-2H3,(H,17,20)/t14-,15+/m0/s1
InChIKeyKQAAHKSECDALTD-LSDHHAIUSA-N
XLogP0.79
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 50.79
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (2S,4R)-2-[(2-amino-2-oxoethoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18641549
(4-nitrophenyl)methyl (2S,4R)-2-cyano-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18638793
(4-nitrophenyl)methyl (2S,4R)-2-[(3-acetyl-2-oxoimidazolidin-1-yl)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 15056165
2-O-ethoxycarbonyl 1-O-[(4-nitrophenyl)methyl] (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 25054909
(4-nitrophenyl)methyl 2-[[2-[carbamoyl(methyl)amino]-2-oxoethyl]sulfanylmethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 76500494
(4-nitrophenyl)methyl (2S,4R)-2-[[2-(cyanoamino)ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57114237
(4-nitrophenyl)methyl (2S,4R)-4-methylsulfonyloxy-2-[(2-oxo-2-prop-2-enoxyethoxy)methyl]pyrrolidine-1-carboxylate
CID 18642547
(4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 10675232
(4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 56617601
(4-nitrophenyl)methyl (2S,4R)-2-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57141099
(4-nitrophenyl)methyl (2S,4R)-2-[(1R,2R)-2-(dimethylcarbamoyl)cyclopropyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57235017
(4-nitrophenyl)methyl (2S,4S)-4-methylsulfonyloxy-2-[2-(1,2-oxazol-5-yl)ethenyl]pyrrolidine-1-carboxylate
CID 173270117

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4R)-2-(acetamidomethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4R)-2-(acetamidomethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate (CID 139608447) is (4-nitrophenyl)methyl (2S,4R)-2-(acetamidomethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4R)-2-(acetamidomethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4R)-2-(acetamidomethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate is CC(=O)NC[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4R)-2-(acetamidomethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is KQAAHKSECDALTD-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H21N3O8S/c1-11(20)17-8-14-7-15(27-28(2,24)25)9-18(14)16(21)26-10-12-3-5-13(6-4-12)19(22)23/h3-6,14-15H,7-10H2,1-2H3,(H,17,20)/t14-,15+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4R)-2-(acetamidomethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4R)-2-(acetamidomethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 415.42 g/mol, XLogP of 0.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4R)-2-(acetamidomethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 139608447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).