tert-butyl formate;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine

C12H23NO4 — CID 174484785

IUPACtert-butyl formate;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine
SMILESCC(C)(C)OC=O.CC1(C)OC[C@H]([C@H]2CN2)O1
InChIInChI=1S/C7H13NO2.C5H10O2/c1-7(2)9-4-6(10-7)5-3-8-5;1-5(2,3)7-4-6/h5-6,8H,3-4H2,1-2H3;4H,1-3H3/t5-,6-;/m1./s1
InChIKeyDXTZXRMRQXNAFS-KGZKBUQUSA-N
MW245.32 g/mol
LogP1.07
Rot. Bonds2

About tert-butyl formate;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine

tert-butyl formate;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine (PubChem CID 174484785) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is tert-butyl formate;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine.

Molecular Properties

Compound Nametert-butyl formate;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine
PubChem CID174484785
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nametert-butyl formate;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine
SMILESCC(C)(C)OC=O.CC1(C)OC[C@H]([C@H]2CN2)O1
InChIInChI=1S/C7H13NO2.C5H10O2/c1-7(2)9-4-6(10-7)5-3-8-5;1-5(2,3)7-4-6/h5-6,8H,3-4H2,1-2H3;4H,1-3H3/t5-,6-;/m1./s1
InChIKeyDXTZXRMRQXNAFS-KGZKBUQUSA-N
XLogP1.07
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine
CID 55303426
tert-butyl formate;2,2,4-trimethyl-1,3-oxazolidine
CID 143439621
2-[(4aS,5S,6S,8aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4,4a,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-5-yl]acetaldehyde
CID 10968542
3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methyloxirane-2-carbaldehyde
CID 130035501
tert-butyl formate;ethane
CID 175326717
(3aS,4S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
CID 14101280
tert-butyl formate;piperazine
CID 159581918
trans-tert-butyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate;trans-tert-butyl (1S,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate
CID 158452433
(4S,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 12651668
(4R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 122385251
tert-butyl (3R,4S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-oxoethyl)piperidine-1-carboxylate
CID 87499126
N-(azetidin-3-yl)acetamide;tert-butyl formate
CID 174943271

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine?
The IUPAC name of tert-butyl formate;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine (CID 174484785) is tert-butyl formate;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine.
What is the SMILES notation for tert-butyl formate;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine?
The canonical SMILES for tert-butyl formate;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine is CC(C)(C)OC=O.CC1(C)OC[C@H]([C@H]2CN2)O1.
What is the InChIKey of tert-butyl formate;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine?
The InChIKey is DXTZXRMRQXNAFS-KGZKBUQUSA-N. The full InChI is InChI=1S/C7H13NO2.C5H10O2/c1-7(2)9-4-6(10-7)5-3-8-5;1-5(2,3)7-4-6/h5-6,8H,3-4H2,1-2H3;4H,1-3H3/t5-,6-;/m1./s1.
What are the key properties of tert-butyl formate;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine?
tert-butyl formate;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine has a molecular weight of 245.32 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine is sourced from PubChem (CID 174484785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).