1-O-tert-butyl 2-O-ethyl (2S)-4-(3-azidopropyl)pyrrolidine-1,2-dicarboxylate

C15H26N4O4 — CID 54242216

IUPAC1-O-tert-butyl 2-O-ethyl (2S)-4-(3-azidopropyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC(CCCN=[N+]=[N-])CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26N4O4/c1-5-22-13(20)12-9-11(7-6-8-17-18-16)10-19(12)14(21)23-15(2,3)4/h11-12H,5-10H2,1-4H3/t11?,12-/m0/s1
InChIKeyQQUGXWDOMKVJGG-KIYNQFGBSA-N
MW326.40 g/mol
LogP3.27
Rot. Bonds6

About 1-O-tert-butyl 2-O-ethyl (2S)-4-(3-azidopropyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S)-4-(3-azidopropyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 54242216) has the molecular formula C15H26N4O4 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S)-4-(3-azidopropyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S)-4-(3-azidopropyl)pyrrolidine-1,2-dicarboxylate
PubChem CID54242216
Molecular FormulaC15H26N4O4
Molecular Weight326.40 g/mol
Exact Mass326.20
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S)-4-(3-azidopropyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC(CCCN=[N+]=[N-])CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26N4O4/c1-5-22-13(20)12-9-11(7-6-8-17-18-16)10-19(12)14(21)23-15(2,3)4/h11-12H,5-10H2,1-4H3/t11?,12-/m0/s1
InChIKeyQQUGXWDOMKVJGG-KIYNQFGBSA-N
XLogP3.27
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
1-O-tert-butyl 2-O-methyl 4-(2-aminoethyl)pyrrolidine-1,2-dicarboxylate
CID 118308470
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-formyloxypyrrolidine-1,2-dicarboxylate
CID 56595392
1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate
CID 85446642
1-O-tert-butyl 2-O-ethyl 4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156522640
(2S,4S)-4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 142268518
(2S,4S)-4-(3-methoxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166595510
ditert-butyl (2S,4S)-4-(iodomethyl)pyrrolidine-1,2-dicarboxylate
CID 18665884
1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate
CID 83855010
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
1-O-tert-butyl 2-O-hexyl 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 170975970
(2S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86723602

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S)-4-(3-azidopropyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S)-4-(3-azidopropyl)pyrrolidine-1,2-dicarboxylate (CID 54242216) is 1-O-tert-butyl 2-O-ethyl (2S)-4-(3-azidopropyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S)-4-(3-azidopropyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S)-4-(3-azidopropyl)pyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1CC(CCCN=[N+]=[N-])CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S)-4-(3-azidopropyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is QQUGXWDOMKVJGG-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H26N4O4/c1-5-22-13(20)12-9-11(7-6-8-17-18-16)10-19(12)14(21)23-15(2,3)4/h11-12H,5-10H2,1-4H3/t11?,12-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S)-4-(3-azidopropyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S)-4-(3-azidopropyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 326.40 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2S)-4-(3-azidopropyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 54242216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).