(2S)-4-ethoxycarbonylsulfanyl-1-[(2-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carboxylic acid

C16H18N2O8S — CID 88605658

IUPAC(2S)-4-ethoxycarbonylsulfanyl-1-[(2-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)SC1C[C@@H](C(=O)O)N(C(=O)OCc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H18N2O8S/c1-2-25-16(22)27-11-7-13(14(19)20)17(8-11)15(21)26-9-10-5-3-4-6-12(10)18(23)24/h3-6,11,13H,2,7-9H2,1H3,(H,19,20)/t11?,13-/m0/s1
InChIKeyLLTWSKLKRQMMNW-YUZLPWPTSA-N
MW398.39 g/mol
LogP2.65
Rot. Bonds6

About (2S)-4-ethoxycarbonylsulfanyl-1-[(2-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carboxylic acid

(2S)-4-ethoxycarbonylsulfanyl-1-[(2-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 88605658) has the molecular formula C16H18N2O8S and a molecular weight of 398.39 g/mol. Its IUPAC name is (2S)-4-ethoxycarbonylsulfanyl-1-[(2-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-ethoxycarbonylsulfanyl-1-[(2-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID88605658
Molecular FormulaC16H18N2O8S
Molecular Weight398.39 g/mol
Exact Mass398.08
IUPAC Name(2S)-4-ethoxycarbonylsulfanyl-1-[(2-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)SC1C[C@@H](C(=O)O)N(C(=O)OCc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H18N2O8S/c1-2-25-16(22)27-11-7-13(14(19)20)17(8-11)15(21)26-9-10-5-3-4-6-12(10)18(23)24/h3-6,11,13H,2,7-9H2,1H3,(H,19,20)/t11?,13-/m0/s1
InChIKeyLLTWSKLKRQMMNW-YUZLPWPTSA-N
XLogP2.65
TPSA136.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.65
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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate
CID 87193432
(2S,4S)-4-[(2-methoxyphenyl)methylsulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carboxylic acid
CID 70275960
(2-nitrophenyl)methyl (2S,4S)-2-(2,5-dihydropyrrole-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 88607389
1-(chloromethyl)-2-nitrobenzene;1-O-(2-methylbutan-2-yl) 2-O-[(2-nitrophenyl)methyl] pyrrolidine-1,2-dicarboxylate;1-(2-methylbutan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid
CID 159553949
1-O-(2-methylbutan-2-yl) 2-O-[(2-nitrophenyl)methyl] pyrrolidine-1,2-dicarboxylate
CID 58143158
ethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7444853
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
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
(2-nitrophenyl)methyl carbamate
CID 21490181
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 57277448
(2S)-1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 11579813

Frequently Asked Questions

What is the IUPAC name of (2S)-4-ethoxycarbonylsulfanyl-1-[(2-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-ethoxycarbonylsulfanyl-1-[(2-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carboxylic acid (CID 88605658) is (2S)-4-ethoxycarbonylsulfanyl-1-[(2-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-ethoxycarbonylsulfanyl-1-[(2-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-ethoxycarbonylsulfanyl-1-[(2-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carboxylic acid is CCOC(=O)SC1C[C@@H](C(=O)O)N(C(=O)OCc2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of (2S)-4-ethoxycarbonylsulfanyl-1-[(2-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LLTWSKLKRQMMNW-YUZLPWPTSA-N. The full InChI is InChI=1S/C16H18N2O8S/c1-2-25-16(22)27-11-7-13(14(19)20)17(8-11)15(21)26-9-10-5-3-4-6-12(10)18(23)24/h3-6,11,13H,2,7-9H2,1H3,(H,19,20)/t11?,13-/m0/s1.
What are the key properties of (2S)-4-ethoxycarbonylsulfanyl-1-[(2-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S)-4-ethoxycarbonylsulfanyl-1-[(2-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 398.39 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-ethoxycarbonylsulfanyl-1-[(2-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 88605658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).