1-O-tert-butyl 2-O-(4-nitrooxybutyl) (2S)-pyrrolidine-1,2-dicarboxylate

C14H24N2O7 — CID 21099367

IUPAC1-O-tert-butyl 2-O-(4-nitrooxybutyl) (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCCCCO[N+](=O)[O-]
InChIInChI=1S/C14H24N2O7/c1-14(2,3)23-13(18)15-8-6-7-11(15)12(17)21-9-4-5-10-22-16(19)20/h11H,4-10H2,1-3H3/t11-/m0/s1
InChIKeyFJQBAEOJSBEFFM-NSHDSACASA-N
MW332.35 g/mol
LogP1.92
Rot. Bonds7

About 1-O-tert-butyl 2-O-(4-nitrooxybutyl) (2S)-pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-(4-nitrooxybutyl) (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 21099367) has the molecular formula C14H24N2O7 and a molecular weight of 332.35 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(4-nitrooxybutyl) (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(4-nitrooxybutyl) (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID21099367
Molecular FormulaC14H24N2O7
Molecular Weight332.35 g/mol
Exact Mass332.16
IUPAC Name1-O-tert-butyl 2-O-(4-nitrooxybutyl) (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCCCCO[N+](=O)[O-]
InChIInChI=1S/C14H24N2O7/c1-14(2,3)23-13(18)15-8-6-7-11(15)12(17)21-9-4-5-10-22-16(19)20/h11H,4-10H2,1-3H3/t11-/m0/s1
InChIKeyFJQBAEOJSBEFFM-NSHDSACASA-N
XLogP1.92
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

1-O-tert-butyl 2-O-(4-nitrooxybutyl) pyrrolidine-1,2-dicarboxylate
CID 59287822
2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 21099364
2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane
CID 161425758
2-O-butyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 67523029
CID 155769942
CID 155769942
hydroxy-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyethyl]-oxophosphanium
CID 21305756
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
1-O-tert-butyl 2-O-[2-(cyclohexylamino)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908648
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
2-O-[(E)-but-2-enyl] 1-O-tert-butyl (2S)-piperidine-1,2-dicarboxylate
CID 176691417
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-(4-nitrooxybutyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-(4-nitrooxybutyl) (2S)-pyrrolidine-1,2-dicarboxylate (CID 21099367) is 1-O-tert-butyl 2-O-(4-nitrooxybutyl) (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(4-nitrooxybutyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-(4-nitrooxybutyl) (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCCCCO[N+](=O)[O-].
What is the InChIKey of 1-O-tert-butyl 2-O-(4-nitrooxybutyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is FJQBAEOJSBEFFM-NSHDSACASA-N. The full InChI is InChI=1S/C14H24N2O7/c1-14(2,3)23-13(18)15-8-6-7-11(15)12(17)21-9-4-5-10-22-16(19)20/h11H,4-10H2,1-3H3/t11-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-(4-nitrooxybutyl) (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-(4-nitrooxybutyl) (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 332.35 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-(4-nitrooxybutyl) (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 21099367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).