tert-butyl 2-[2-(azidomethyl)-5-oxopyrrolidin-1-yl]acetate

C11H18N4O3 — CID 18933252

IUPACtert-butyl 2-[2-(azidomethyl)-5-oxopyrrolidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)CCC1CN=[N+]=[N-]
InChIInChI=1S/C11H18N4O3/c1-11(2,3)18-10(17)7-15-8(6-13-14-12)4-5-9(15)16/h8H,4-7H2,1-3H3
InChIKeyONHBZZXVJVHXTF-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.63
Rot. Bonds4

About tert-butyl 2-[2-(azidomethyl)-5-oxopyrrolidin-1-yl]acetate

tert-butyl 2-[2-(azidomethyl)-5-oxopyrrolidin-1-yl]acetate (PubChem CID 18933252) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is tert-butyl 2-[2-(azidomethyl)-5-oxopyrrolidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(azidomethyl)-5-oxopyrrolidin-1-yl]acetate
PubChem CID18933252
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Nametert-butyl 2-[2-(azidomethyl)-5-oxopyrrolidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)CCC1CN=[N+]=[N-]
InChIInChI=1S/C11H18N4O3/c1-11(2,3)18-10(17)7-15-8(6-13-14-12)4-5-9(15)16/h8H,4-7H2,1-3H3
InChIKeyONHBZZXVJVHXTF-UHFFFAOYSA-N
XLogP1.63
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5R)-5-(azidomethyl)pyrrolidin-2-one;tert-butyl N-[3-[(2R)-2-(azidomethyl)-5-oxopyrrolidin-1-yl]propyl]carbamate;tert-butyl N-(3-bromopropyl)carbamate
CID 161332844
tert-butyl 2-[2-(2-iodoethyl)-4-oxoazetidin-1-yl]acetate
CID 121223083
tert-butyl (2S)-2-(azidomethyl)azetidine-1-carboxylate
CID 123457284
tert-butyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate
CID 168655818
tert-butyl 2-[1-[2-(methylamino)-2-oxoethyl]-4-oxoazetidin-2-yl]acetate
CID 13228405
tert-butyl (2S,4R)-2-(azidomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 14117020
methyl 2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]acetate
CID 174030231
tert-butyl 2-(1-methyl-2,6-dioxopiperidin-3-yl)acetate
CID 58127117
tert-butyl 4-[2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]ethyl]piperidine-1-carboxylate
CID 168655844
tert-butyl 7-(2-formyl-5-oxopyrrolidin-1-yl)heptanoate
CID 13025450
tert-butyl 2-(2,3-dioxocyclopentyl)acetate
CID 91496821
tert-butyl N-[2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]ethyl]carbamate
CID 168655854

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(azidomethyl)-5-oxopyrrolidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[2-(azidomethyl)-5-oxopyrrolidin-1-yl]acetate (CID 18933252) is tert-butyl 2-[2-(azidomethyl)-5-oxopyrrolidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-(azidomethyl)-5-oxopyrrolidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-(azidomethyl)-5-oxopyrrolidin-1-yl]acetate is CC(C)(C)OC(=O)CN1C(=O)CCC1CN=[N+]=[N-].
What is the InChIKey of tert-butyl 2-[2-(azidomethyl)-5-oxopyrrolidin-1-yl]acetate?
The InChIKey is ONHBZZXVJVHXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-11(2,3)18-10(17)7-15-8(6-13-14-12)4-5-9(15)16/h8H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(azidomethyl)-5-oxopyrrolidin-1-yl]acetate?
tert-butyl 2-[2-(azidomethyl)-5-oxopyrrolidin-1-yl]acetate has a molecular weight of 254.29 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(azidomethyl)-5-oxopyrrolidin-1-yl]acetate is sourced from PubChem (CID 18933252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).