tert-butyl 2-[3-(1,3-dioxolan-2-yl)propylideneamino]acetate

C12H21NO4 — CID 15882717

IUPACtert-butyl 2-[3-(1,3-dioxolan-2-yl)propylideneamino]acetate
SMILESCC(C)(C)OC(=O)C/N=C/CCC1OCCO1
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-10(14)9-13-6-4-5-11-15-7-8-16-11/h6,11H,4-5,7-9H2,1-3H3/b13-6+
InChIKeyHTKZXXNZMPLYKC-AWNIVKPZSA-N
MW243.30 g/mol
LogP1.55
Rot. Bonds5

About tert-butyl 2-[3-(1,3-dioxolan-2-yl)propylideneamino]acetate

tert-butyl 2-[3-(1,3-dioxolan-2-yl)propylideneamino]acetate (PubChem CID 15882717) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is tert-butyl 2-[3-(1,3-dioxolan-2-yl)propylideneamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(1,3-dioxolan-2-yl)propylideneamino]acetate
PubChem CID15882717
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametert-butyl 2-[3-(1,3-dioxolan-2-yl)propylideneamino]acetate
SMILESCC(C)(C)OC(=O)C/N=C/CCC1OCCO1
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-10(14)9-13-6-4-5-11-15-7-8-16-11/h6,11H,4-5,7-9H2,1-3H3/b13-6+
InChIKeyHTKZXXNZMPLYKC-AWNIVKPZSA-N
XLogP1.55
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[2-(3-ethyloxetan-3-yl)ethylideneamino]acetate
CID 59249544
tert-butyl 2-[2-(1-methylcyclohexyl)ethylideneamino]acetate
CID 59249351
tert-butyl 2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethylideneamino]acetate
CID 59249507
CID 101368253
CID 101368253
(NE,R)-N-[3-(1,3-dioxan-2-yl)propylidene]-2-methylpropane-2-sulfinamide
CID 121006550
(NE)-N-[3-(1,3-dioxan-2-yl)propylidene]-2-methylpropane-2-sulfinamide
CID 177490866
tert-butyl 2-(4-hydroxycyclohexyl)acetate
CID 18919465
tert-butyl 3-(4-ethylcyclohexyl)propanoate
CID 58103664
tert-butyl 2-(4-formylcyclohexyl)acetate
CID 86602219
tert-butyl 2-[(2-methyloxolan-3-yl)amino]acetate
CID 82718888
tert-butyl 2-[2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]ethylideneamino]acetate
CID 59249624
tert-butyl 2-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]acetate
CID 56526939

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(1,3-dioxolan-2-yl)propylideneamino]acetate?
The IUPAC name of tert-butyl 2-[3-(1,3-dioxolan-2-yl)propylideneamino]acetate (CID 15882717) is tert-butyl 2-[3-(1,3-dioxolan-2-yl)propylideneamino]acetate.
What is the SMILES notation for tert-butyl 2-[3-(1,3-dioxolan-2-yl)propylideneamino]acetate?
The canonical SMILES for tert-butyl 2-[3-(1,3-dioxolan-2-yl)propylideneamino]acetate is CC(C)(C)OC(=O)C/N=C/CCC1OCCO1.
What is the InChIKey of tert-butyl 2-[3-(1,3-dioxolan-2-yl)propylideneamino]acetate?
The InChIKey is HTKZXXNZMPLYKC-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,3)17-10(14)9-13-6-4-5-11-15-7-8-16-11/h6,11H,4-5,7-9H2,1-3H3/b13-6+.
What are the key properties of tert-butyl 2-[3-(1,3-dioxolan-2-yl)propylideneamino]acetate?
tert-butyl 2-[3-(1,3-dioxolan-2-yl)propylideneamino]acetate has a molecular weight of 243.30 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(1,3-dioxolan-2-yl)propylideneamino]acetate is sourced from PubChem (CID 15882717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).