cis-1-O'-tert-butyl 1-O-ethyl (1R,2S)-2-amino-2-ethenylcyclopropane-1,1-dicarboxylate

C13H21NO4 — CID 53249430

IUPACcis-1-O'-tert-butyl 1-O-ethyl (1R,2S)-2-amino-2-ethenylcyclopropane-1,1-dicarboxylate
SMILESC=C[C@@]1(N)C[C@@]1(C(=O)OCC)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-6-12(14)8-13(12,9(15)17-7-2)10(16)18-11(3,4)5/h6H,1,7-8,14H2,2-5H3/t12-,13-/m1/s1
InChIKeyMSOSARRMGWPUFP-CHWSQXEVSA-N
MW255.31 g/mol
LogP1.16
Rot. Bonds4

About cis-1-O'-tert-butyl 1-O-ethyl (1R,2S)-2-amino-2-ethenylcyclopropane-1,1-dicarboxylate

cis-1-O'-tert-butyl 1-O-ethyl (1R,2S)-2-amino-2-ethenylcyclopropane-1,1-dicarboxylate (PubChem CID 53249430) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is cis-1-O'-tert-butyl 1-O-ethyl (1R,2S)-2-amino-2-ethenylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-1-O'-tert-butyl 1-O-ethyl (1R,2S)-2-amino-2-ethenylcyclopropane-1,1-dicarboxylate
PubChem CID53249430
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namecis-1-O'-tert-butyl 1-O-ethyl (1R,2S)-2-amino-2-ethenylcyclopropane-1,1-dicarboxylate
SMILESC=C[C@@]1(N)C[C@@]1(C(=O)OCC)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-6-12(14)8-13(12,9(15)17-7-2)10(16)18-11(3,4)5/h6H,1,7-8,14H2,2-5H3/t12-,13-/m1/s1
InChIKeyMSOSARRMGWPUFP-CHWSQXEVSA-N
XLogP1.16
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-ethenyl-2-methylcyclopropane-1,1-dicarboxylate
CID 14113984
ethyl 1-ethenylcyclopropane-1-carboxylate
CID 15179001
1-O-tert-butyl 4-O-ethyl 4-ethenylpiperidine-1,4-dicarboxylate
CID 118176170
acetic acid;ethyl 1-ethenylcyclopropane-1-carboxylate
CID 67925632
trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylate
CID 58192155
ethyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-prop-2-enylamino]acetate
CID 78979164
cis-tert-butyl (1S,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate
CID 68578844
ethyl (2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;hydrochloride
CID 69120014
ethane;trans-ethyl (1S,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 143329843
ethyl 3-aminobicyclo[1.1.1]pentane-1-carboxylate
CID 122237424
4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate
CID 131997082
diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate
CID 135041560

Frequently Asked Questions

What is the IUPAC name of cis-1-O'-tert-butyl 1-O-ethyl (1R,2S)-2-amino-2-ethenylcyclopropane-1,1-dicarboxylate?
The IUPAC name of cis-1-O'-tert-butyl 1-O-ethyl (1R,2S)-2-amino-2-ethenylcyclopropane-1,1-dicarboxylate (CID 53249430) is cis-1-O'-tert-butyl 1-O-ethyl (1R,2S)-2-amino-2-ethenylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for cis-1-O'-tert-butyl 1-O-ethyl (1R,2S)-2-amino-2-ethenylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for cis-1-O'-tert-butyl 1-O-ethyl (1R,2S)-2-amino-2-ethenylcyclopropane-1,1-dicarboxylate is C=C[C@@]1(N)C[C@@]1(C(=O)OCC)C(=O)OC(C)(C)C.
What is the InChIKey of cis-1-O'-tert-butyl 1-O-ethyl (1R,2S)-2-amino-2-ethenylcyclopropane-1,1-dicarboxylate?
The InChIKey is MSOSARRMGWPUFP-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H21NO4/c1-6-12(14)8-13(12,9(15)17-7-2)10(16)18-11(3,4)5/h6H,1,7-8,14H2,2-5H3/t12-,13-/m1/s1.
What are the key properties of cis-1-O'-tert-butyl 1-O-ethyl (1R,2S)-2-amino-2-ethenylcyclopropane-1,1-dicarboxylate?
cis-1-O'-tert-butyl 1-O-ethyl (1R,2S)-2-amino-2-ethenylcyclopropane-1,1-dicarboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-1-O'-tert-butyl 1-O-ethyl (1R,2S)-2-amino-2-ethenylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 53249430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).