methyl (2S,4S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-4-sulfanylpyrrolidine-2-carboxylate

C16H19N3O6S — CID 56633635

IUPACmethyl (2S,4S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-4-sulfanylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](S)CN1C(C)=NC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O6S/c1-10(18-8-13(26)7-14(18)15(20)24-2)17-16(21)25-9-11-3-5-12(6-4-11)19(22)23/h3-6,13-14,26H,7-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyJDEZUHYYBJRGLM-KBPBESRZSA-N
MW381.41 g/mol
LogP2.20
Rot. Bonds4

About methyl (2S,4S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-4-sulfanylpyrrolidine-2-carboxylate

methyl (2S,4S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-4-sulfanylpyrrolidine-2-carboxylate (PubChem CID 56633635) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 g/mol. Its IUPAC name is methyl (2S,4S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-4-sulfanylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-4-sulfanylpyrrolidine-2-carboxylate
PubChem CID56633635
Molecular FormulaC16H19N3O6S
Molecular Weight381.41 g/mol
Exact Mass381.10
IUPAC Namemethyl (2S,4S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-4-sulfanylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](S)CN1C(C)=NC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O6S/c1-10(18-8-13(26)7-14(18)15(20)24-2)17-16(21)25-9-11-3-5-12(6-4-11)19(22)23/h3-6,13-14,26H,7-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyJDEZUHYYBJRGLM-KBPBESRZSA-N
XLogP2.20
TPSA111.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

(4-nitrophenyl)methyl N-[1-(3-sulfanylpyrrolidin-1-yl)ethylidene]carbamate
CID 53400892
(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
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57024778
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 13324681
(4-nitrophenyl)methyl (4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 24744264
(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 N-[1-(methylamino)-1-[(3R)-1-[(2S,4S)-1-methyl-4-sulfanylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]propan-2-ylidene]carbamate
CID 173304120
(4-nitrophenyl)methyl (2S,4S)-2-[[(2R)-2-hydroxybutyl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 15283425
(4-nitrophenyl)methyl 2-[4-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate
CID 173310486
(4-nitrophenyl)methyl (2S,4S)-2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 54427220
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-4-sulfanylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-4-sulfanylpyrrolidine-2-carboxylate (CID 56633635) is methyl (2S,4S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-4-sulfanylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-4-sulfanylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-4-sulfanylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](S)CN1C(C)=NC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2S,4S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-4-sulfanylpyrrolidine-2-carboxylate?
The InChIKey is JDEZUHYYBJRGLM-KBPBESRZSA-N. The full InChI is InChI=1S/C16H19N3O6S/c1-10(18-8-13(26)7-14(18)15(20)24-2)17-16(21)25-9-11-3-5-12(6-4-11)19(22)23/h3-6,13-14,26H,7-9H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of methyl (2S,4S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-4-sulfanylpyrrolidine-2-carboxylate?
methyl (2S,4S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-4-sulfanylpyrrolidine-2-carboxylate has a molecular weight of 381.41 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-4-sulfanylpyrrolidine-2-carboxylate is sourced from PubChem (CID 56633635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).