(2-nitrophenyl)methyl (2S,4S)-2-(2,5-dihydropyrrole-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate

C17H19N3O5S — CID 88607389

IUPAC(2-nitrophenyl)methyl (2S,4S)-2-(2,5-dihydropyrrole-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate
SMILESO=C([C@@H]1C[C@H](S)CN1C(=O)OCc1ccccc1[N+](=O)[O-])N1CC=CC1
InChIInChI=1S/C17H19N3O5S/c21-16(18-7-3-4-8-18)15-9-13(26)10-19(15)17(22)25-11-12-5-1-2-6-14(12)20(23)24/h1-6,13,15,26H,7-11H2/t13-,15-/m0/s1
InChIKeyBOGBKQRCJPTBDD-ZFWWWQNUSA-N
MW377.42 g/mol
LogP2.00
Rot. Bonds4

About (2-nitrophenyl)methyl (2S,4S)-2-(2,5-dihydropyrrole-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate

(2-nitrophenyl)methyl (2S,4S)-2-(2,5-dihydropyrrole-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 88607389) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is (2-nitrophenyl)methyl (2S,4S)-2-(2,5-dihydropyrrole-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl (2S,4S)-2-(2,5-dihydropyrrole-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID88607389
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name(2-nitrophenyl)methyl (2S,4S)-2-(2,5-dihydropyrrole-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate
SMILESO=C([C@@H]1C[C@H](S)CN1C(=O)OCc1ccccc1[N+](=O)[O-])N1CC=CC1
InChIInChI=1S/C17H19N3O5S/c21-16(18-7-3-4-8-18)15-9-13(26)10-19(15)17(22)25-11-12-5-1-2-6-14(12)20(23)24/h1-6,13,15,26H,7-11H2/t13-,15-/m0/s1
InChIKeyBOGBKQRCJPTBDD-ZFWWWQNUSA-N
XLogP2.00
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate
CID 87193432
(4-nitrophenyl)methyl (2S,4S)-2-[4-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 86753699
(2S)-4-ethoxycarbonylsulfanyl-1-[(2-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carboxylic acid
CID 88605658
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 13324681
(4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 86751994
(4-nitrophenyl)methyl (2S,4S)-2-(3-oxopiperazine-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 139800099
(4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[[[1-amino-3-[(4-nitrophenyl)methoxy]-3-oxopropylidene]amino]methyl]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 57305624
(4-nitrophenyl)methyl (2S,4S)-2-[(2S)-2-methyl-4-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 139624617
4-O-benzhydryl 3-O-[(2-nitrophenyl)methyl] (4R)-1,3-thiazolidine-3,4-dicarboxylate
CID 92524414
(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540
(4-nitrophenyl)methyl (4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 24744264
(2-nitrophenyl)methyl carbamate
CID 21490181

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl (2S,4S)-2-(2,5-dihydropyrrole-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of (2-nitrophenyl)methyl (2S,4S)-2-(2,5-dihydropyrrole-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate (CID 88607389) is (2-nitrophenyl)methyl (2S,4S)-2-(2,5-dihydropyrrole-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for (2-nitrophenyl)methyl (2S,4S)-2-(2,5-dihydropyrrole-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for (2-nitrophenyl)methyl (2S,4S)-2-(2,5-dihydropyrrole-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate is O=C([C@@H]1C[C@H](S)CN1C(=O)OCc1ccccc1[N+](=O)[O-])N1CC=CC1.
What is the InChIKey of (2-nitrophenyl)methyl (2S,4S)-2-(2,5-dihydropyrrole-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is BOGBKQRCJPTBDD-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H19N3O5S/c21-16(18-7-3-4-8-18)15-9-13(26)10-19(15)17(22)25-11-12-5-1-2-6-14(12)20(23)24/h1-6,13,15,26H,7-11H2/t13-,15-/m0/s1.
What are the key properties of (2-nitrophenyl)methyl (2S,4S)-2-(2,5-dihydropyrrole-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate?
(2-nitrophenyl)methyl (2S,4S)-2-(2,5-dihydropyrrole-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 377.42 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl (2S,4S)-2-(2,5-dihydropyrrole-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 88607389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).