[4-(nitrooxymethyl)phenyl]methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate

C19H24N2O7S — CID 58787757

IUPAC[4-(nitrooxymethyl)phenyl]methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate
SMILESCC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OCc1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C19H24N2O7S/c1-13(12-29-14(2)22)18(23)20-9-3-4-17(20)19(24)27-10-15-5-7-16(8-6-15)11-28-21(25)26/h5-8,13,17H,3-4,9-12H2,1-2H3/t13-,17+/m1/s1
InChIKeyYVWUZLRPVICEKE-DYVFJYSZSA-N
MW424.48 g/mol
LogP2.34
Rot. Bonds9

About [4-(nitrooxymethyl)phenyl]methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate

[4-(nitrooxymethyl)phenyl]methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 58787757) has the molecular formula C19H24N2O7S and a molecular weight of 424.48 g/mol. Its IUPAC name is [4-(nitrooxymethyl)phenyl]methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[4-(nitrooxymethyl)phenyl]methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID58787757
Molecular FormulaC19H24N2O7S
Molecular Weight424.48 g/mol
Exact Mass424.13
IUPAC Name[4-(nitrooxymethyl)phenyl]methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate
SMILESCC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OCc1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C19H24N2O7S/c1-13(12-29-14(2)22)18(23)20-9-3-4-17(20)19(24)27-10-15-5-7-16(8-6-15)11-28-21(25)26/h5-8,13,17H,3-4,9-12H2,1-2H3/t13-,17+/m1/s1
InChIKeyYVWUZLRPVICEKE-DYVFJYSZSA-N
XLogP2.34
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.34
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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S)-2-methyl-3-[4-(nitrooxymethyl)benzoyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11773841
5-nitrooxypentyl (2R)-2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 58787723
benzyl (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylmethoxybutanoate
CID 88754212
4-nitrooxybutyl (2S)-1-[(2S)-3-hexanoylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate
CID 58787726
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
[3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(4-nitrooxybutanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate
CID 58787703
(2S)-1-[(2S)-2-methyl-3-[2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 58787707
[3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate
CID 58787741
(5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 135984350
4-nitrooxybutyl (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate
CID 58787756
S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
CID 14282330
2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 163053225

Frequently Asked Questions

What is the IUPAC name of [4-(nitrooxymethyl)phenyl]methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of [4-(nitrooxymethyl)phenyl]methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate (CID 58787757) is [4-(nitrooxymethyl)phenyl]methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [4-(nitrooxymethyl)phenyl]methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [4-(nitrooxymethyl)phenyl]methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate is CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OCc1ccc(CO[N+](=O)[O-])cc1.
What is the InChIKey of [4-(nitrooxymethyl)phenyl]methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is YVWUZLRPVICEKE-DYVFJYSZSA-N. The full InChI is InChI=1S/C19H24N2O7S/c1-13(12-29-14(2)22)18(23)20-9-3-4-17(20)19(24)27-10-15-5-7-16(8-6-15)11-28-21(25)26/h5-8,13,17H,3-4,9-12H2,1-2H3/t13-,17+/m1/s1.
What are the key properties of [4-(nitrooxymethyl)phenyl]methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate?
[4-(nitrooxymethyl)phenyl]methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 424.48 g/mol, XLogP of 2.34, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(nitrooxymethyl)phenyl]methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58787757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).