methyl (2S,4R)-4-azido-1-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylate

C11H18N4O4 — CID 46241940

IUPACmethyl (2S,4R)-4-azido-1-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](N=[N+]=[N-])CN1OC(=O)C(C)(C)C
InChIInChI=1S/C11H18N4O4/c1-11(2,3)10(17)19-15-6-7(13-14-12)5-8(15)9(16)18-4/h7-8H,5-6H2,1-4H3/t7-,8+/m1/s1
InChIKeyFWRXYGQOJSUXEU-SFYZADRCSA-N
MW270.29 g/mol
LogP1.42
Rot. Bonds3

About methyl (2S,4R)-4-azido-1-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylate

methyl (2S,4R)-4-azido-1-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylate (PubChem CID 46241940) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is methyl (2S,4R)-4-azido-1-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-azido-1-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylate
PubChem CID46241940
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Namemethyl (2S,4R)-4-azido-1-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](N=[N+]=[N-])CN1OC(=O)C(C)(C)C
InChIInChI=1S/C11H18N4O4/c1-11(2,3)10(17)19-15-6-7(13-14-12)5-8(15)9(16)18-4/h7-8H,5-6H2,1-4H3/t7-,8+/m1/s1
InChIKeyFWRXYGQOJSUXEU-SFYZADRCSA-N
XLogP1.42
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl (2S,4S)-4-azidopyrrolidine-1,2-dicarboxylate
CID 11219435
1-O-tert-butyl 2-O-methyl 4-azidopyrrolidine-1,2-dicarboxylate
CID 14772683
1-O-tert-butyl 2-O-methyl (2S)-4-azidopyrrolidine-1,2-dicarboxylate
CID 57298147
methyl 4-azido-1-[2-(dimethylamino)acetyl]pyrrolidine-2-carboxylate
CID 21341750
(4-azidopiperidin-1-yl) 2,2-dimethylpropanoate
CID 150222079
tert-butyl (2S)-4-azido-2-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 139261908
methyl (2S,4S)-4-azido-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate
CID 139684114
(2R,4S)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14842622
(2R,4R)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91202469
methyl (2S,4S)-4-azido-1-quinolin-4-ylpyrrolidine-2-carboxylate
CID 139683988
1-O-benzyl 2-O-methyl (2R,4R)-4-azidopyrrolidine-1,2-dicarboxylate
CID 11162503
(2R,4R)-4-azidopyrrolidine-1,2-dicarboxylic acid
CID 90986921

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-azido-1-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-azido-1-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylate (CID 46241940) is methyl (2S,4R)-4-azido-1-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-azido-1-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-azido-1-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](N=[N+]=[N-])CN1OC(=O)C(C)(C)C.
What is the InChIKey of methyl (2S,4R)-4-azido-1-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylate?
The InChIKey is FWRXYGQOJSUXEU-SFYZADRCSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-11(2,3)10(17)19-15-6-7(13-14-12)5-8(15)9(16)18-4/h7-8H,5-6H2,1-4H3/t7-,8+/m1/s1.
What are the key properties of methyl (2S,4R)-4-azido-1-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-azido-1-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylate has a molecular weight of 270.29 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-azido-1-(2,2-dimethylpropanoyloxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 46241940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).