ditert-butyl aziridine-2,2-dicarboxylate

C12H21NO4 — CID 102235849

IUPACditert-butyl aziridine-2,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)CN1
InChIInChI=1S/C12H21NO4/c1-10(2,3)16-8(14)12(7-13-12)9(15)17-11(4,5)6/h13H,7H2,1-6H3
InChIKeyIIPYWAMSZIZRRC-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.01
Rot. Bonds2

About ditert-butyl aziridine-2,2-dicarboxylate

ditert-butyl aziridine-2,2-dicarboxylate (PubChem CID 102235849) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is ditert-butyl aziridine-2,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl aziridine-2,2-dicarboxylate
PubChem CID102235849
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nameditert-butyl aziridine-2,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)CN1
InChIInChI=1S/C12H21NO4/c1-10(2,3)16-8(14)12(7-13-12)9(15)17-11(4,5)6/h13H,7H2,1-6H3
InChIKeyIIPYWAMSZIZRRC-UHFFFAOYSA-N
XLogP1.01
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-O'-tert-butyl 2-O-methyl (2R)-4-methylpiperidine-2,2-dicarboxylate
CID 18648443
tert-butyl 3-(difluoromethyl)azetidine-3-carboxylate
CID 167725355
tert-butyl 5-methyl-3-azabicyclo[3.1.1]heptane-1-carboxylate
CID 167717750
tert-butyl 1-hydroxycyclopentane-1-carboxylate
CID 86626433
tert-butyl 1-methoxycyclopropane-1-carboxylate
CID 156662901
cis-tert-butyl (1S,3S)-2,2-dichloro-3-methyl-1-methylsulfanylcyclopropane-1-carboxylate
CID 117063224
4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 23149699
tert-butyl 2-methylspiro[2.2]pentane-2-carboxylate
CID 130268262
tert-butyl 3-amino-1,2-dihydropyrazole-3-carboxylate
CID 151599074
tert-butyl 1-(carbamoylamino)cyclohexane-1-carboxylate
CID 143355257
tert-butyl (3S)-3-(methylamino)piperidine-3-carboxylate
CID 52987650
tert-butyl (3aS,6aR)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrole-6a-carboxylate;hydrochloride
CID 146155616

Frequently Asked Questions

What is the IUPAC name of ditert-butyl aziridine-2,2-dicarboxylate?
The IUPAC name of ditert-butyl aziridine-2,2-dicarboxylate (CID 102235849) is ditert-butyl aziridine-2,2-dicarboxylate.
What is the SMILES notation for ditert-butyl aziridine-2,2-dicarboxylate?
The canonical SMILES for ditert-butyl aziridine-2,2-dicarboxylate is CC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)CN1.
What is the InChIKey of ditert-butyl aziridine-2,2-dicarboxylate?
The InChIKey is IIPYWAMSZIZRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-10(2,3)16-8(14)12(7-13-12)9(15)17-11(4,5)6/h13H,7H2,1-6H3.
What are the key properties of ditert-butyl aziridine-2,2-dicarboxylate?
ditert-butyl aziridine-2,2-dicarboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl aziridine-2,2-dicarboxylate is sourced from PubChem (CID 102235849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).