4-nitrooxybutyl (2S)-1-[(2S)-3-hexanoylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate

C19H32N2O7S — CID 58787726

IUPAC4-nitrooxybutyl (2S)-1-[(2S)-3-hexanoylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate
SMILESCCCCCC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OCCCCO[N+](=O)[O-]
InChIInChI=1S/C19H32N2O7S/c1-3-4-5-10-17(22)29-14-15(2)18(23)20-11-8-9-16(20)19(24)27-12-6-7-13-28-21(25)26/h15-16H,3-14H2,1-2H3/t15-,16+/m1/s1
InChIKeyRSAODHFMFAMUHU-CVEARBPZSA-N
MW432.54 g/mol
LogP2.99
Rot. Bonds14

About 4-nitrooxybutyl (2S)-1-[(2S)-3-hexanoylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate

4-nitrooxybutyl (2S)-1-[(2S)-3-hexanoylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 58787726) has the molecular formula C19H32N2O7S and a molecular weight of 432.54 g/mol. Its IUPAC name is 4-nitrooxybutyl (2S)-1-[(2S)-3-hexanoylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name4-nitrooxybutyl (2S)-1-[(2S)-3-hexanoylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID58787726
Molecular FormulaC19H32N2O7S
Molecular Weight432.54 g/mol
Exact Mass432.19
IUPAC Name4-nitrooxybutyl (2S)-1-[(2S)-3-hexanoylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate
SMILESCCCCCC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OCCCCO[N+](=O)[O-]
InChIInChI=1S/C19H32N2O7S/c1-3-4-5-10-17(22)29-14-15(2)18(23)20-11-8-9-16(20)19(24)27-12-6-7-13-28-21(25)26/h15-16H,3-14H2,1-2H3/t15-,16+/m1/s1
InChIKeyRSAODHFMFAMUHU-CVEARBPZSA-N
XLogP2.99
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

4-nitrooxybutyl (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate
CID 58787756
[4-(nitrooxymethyl)phenyl]methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate
CID 58787757
4-nitrooxybutyl 1-[2-[(1-ethoxy-1-oxo-5-phenylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 142974728
[3-(nitrooxymethyl)phenyl] (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate
CID 58787741
1-O-tert-butyl 2-O-(4-nitrooxybutyl) pyrrolidine-1,2-dicarboxylate
CID 59287822
1-O-tert-butyl 2-O-(4-nitrooxybutyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 21099367
butyl (2S)-1-(2-methylpropanoyl)piperidine-2-carboxylate
CID 54008050
undecyl 1-acetylpyrrolidine-2-carboxylate
CID 85101195
hexyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 66695142
5-nitrooxypentyl (2R)-2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 58787723
1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate
CID 6424636
1-O-(2-methylpropyl) 2-O-octadecyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837289

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl (2S)-1-[(2S)-3-hexanoylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of 4-nitrooxybutyl (2S)-1-[(2S)-3-hexanoylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate (CID 58787726) is 4-nitrooxybutyl (2S)-1-[(2S)-3-hexanoylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for 4-nitrooxybutyl (2S)-1-[(2S)-3-hexanoylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for 4-nitrooxybutyl (2S)-1-[(2S)-3-hexanoylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate is CCCCCC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OCCCCO[N+](=O)[O-].
What is the InChIKey of 4-nitrooxybutyl (2S)-1-[(2S)-3-hexanoylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is RSAODHFMFAMUHU-CVEARBPZSA-N. The full InChI is InChI=1S/C19H32N2O7S/c1-3-4-5-10-17(22)29-14-15(2)18(23)20-11-8-9-16(20)19(24)27-12-6-7-13-28-21(25)26/h15-16H,3-14H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of 4-nitrooxybutyl (2S)-1-[(2S)-3-hexanoylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate?
4-nitrooxybutyl (2S)-1-[(2S)-3-hexanoylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 432.54 g/mol, XLogP of 2.99, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl (2S)-1-[(2S)-3-hexanoylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58787726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).