ditert-butyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate

C14H24N4O4 — CID 90135647

IUPACditert-butyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H](N=[N+]=[N-])CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24N4O4/c1-13(2,3)21-11(19)10-9(16-17-15)7-8-18(10)12(20)22-14(4,5)6/h9-10H,7-8H2,1-6H3/t9-,10+/m1/s1
InChIKeyWWARVGMNNULAHA-ZJUUUORDSA-N
MW312.37 g/mol
LogP3.02
Rot. Bonds2

About ditert-butyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate

ditert-butyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate (PubChem CID 90135647) has the molecular formula C14H24N4O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is ditert-butyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate
PubChem CID90135647
Molecular FormulaC14H24N4O4
Molecular Weight312.37 g/mol
Exact Mass312.18
IUPAC Nameditert-butyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H](N=[N+]=[N-])CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24N4O4/c1-13(2,3)21-11(19)10-9(16-17-15)7-8-18(10)12(20)22-14(4,5)6/h9-10H,7-8H2,1-6H3/t9-,10+/m1/s1
InChIKeyWWARVGMNNULAHA-ZJUUUORDSA-N
XLogP3.02
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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-prop-2-enyl 3-azidopyrrolidine-1,2-dicarboxylate
CID 140503452
tert-butyl (2R)-2-azidoazetidine-1-carboxylate
CID 154710183
ditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 90943157
tert-butyl 3,4-diazidopiperidine-1-carboxylate
CID 76541415
tert-butyl (3S,4S)-4-azido-3-hydroxypiperidine-1-carboxylate
CID 10657786
tert-butyl (2S)-2-(azidomethyl)azetidine-1-carboxylate
CID 123457284
ditert-butyl (2S,3R)-3-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15342156
tert-butyl (4R)-3-azido-4-hydroxypiperidine-1-carboxylate
CID 134386921
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate
CID 89131859
tert-butyl (3R,4R)-3-azido-4-methoxypiperidine-1-carboxylate
CID 118661700
tert-butyl (2R)-3-azido-2-[[(2E,4Z)-5-propan-2-ylhepta-2,4,6-trien-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 167059185

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate (CID 90135647) is ditert-butyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1[C@H](N=[N+]=[N-])CCN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate?
The InChIKey is WWARVGMNNULAHA-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H24N4O4/c1-13(2,3)21-11(19)10-9(16-17-15)7-8-18(10)12(20)22-14(4,5)6/h9-10H,7-8H2,1-6H3/t9-,10+/m1/s1.
What are the key properties of ditert-butyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate has a molecular weight of 312.37 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 90135647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).