trans-[(2-methylpropan-2-yl)oxycarbonylamino] (1S,2S)-2-ethenylcyclopropane-1-carboxylate

C11H17NO4 — CID 175137110

IUPACtrans-[(2-methylpropan-2-yl)oxycarbonylamino] (1S,2S)-2-ethenylcyclopropane-1-carboxylate
SMILESC=C[C@@H]1C[C@@H]1C(=O)ONC(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO4/c1-5-7-6-8(7)9(13)16-12-10(14)15-11(2,3)4/h5,7-8H,1,6H2,2-4H3,(H,12,14)/t7-,8+/m1/s1
InChIKeyDAIPCDFZWWOIGH-SFYZADRCSA-N
MW227.26 g/mol
LogP1.79
Rot. Bonds2

About trans-[(2-methylpropan-2-yl)oxycarbonylamino] (1S,2S)-2-ethenylcyclopropane-1-carboxylate

trans-[(2-methylpropan-2-yl)oxycarbonylamino] (1S,2S)-2-ethenylcyclopropane-1-carboxylate (PubChem CID 175137110) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is trans-[(2-methylpropan-2-yl)oxycarbonylamino] (1S,2S)-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(2-methylpropan-2-yl)oxycarbonylamino] (1S,2S)-2-ethenylcyclopropane-1-carboxylate
PubChem CID175137110
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nametrans-[(2-methylpropan-2-yl)oxycarbonylamino] (1S,2S)-2-ethenylcyclopropane-1-carboxylate
SMILESC=C[C@@H]1C[C@@H]1C(=O)ONC(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO4/c1-5-7-6-8(7)9(13)16-12-10(14)15-11(2,3)4/h5,7-8H,1,6H2,2-4H3,(H,12,14)/t7-,8+/m1/s1
InChIKeyDAIPCDFZWWOIGH-SFYZADRCSA-N
XLogP1.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-ethenylcyclopropane-1-carboxylate
CID 14140138
tert-butyl carbamate;ethyl 2-ethenylcyclopropane-1-carboxylate
CID 143394150
methyl (1R)-2-ethenylcyclopropane-1-carboxylate
CID 175542907
carbonic acid;methyl 2-ethenylcyclopropane-1-carboxylate
CID 66957945
amino 2-ethenylcyclopropane-1-carboxylate
CID 18621557
[(2-methylpropan-2-yl)oxycarbonylamino] 1-ethylpiperidine-4-carboxylate
CID 175395420
2-ethenylcyclopropane-1-carboxylic acid;2-sulfanylpropan-2-yl carbamate
CID 142833720
tert-butyl N-(3-aminocyclopentyl)oxycarbamate
CID 105469849
methyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 22091728
tert-butyl N-[methyl(prop-2-enyl)amino]carbamate
CID 177168353
[(2-methylpropan-2-yl)oxycarbonylamino] propanoate;hydrochloride
CID 23087927
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300

Frequently Asked Questions

What is the IUPAC name of trans-[(2-methylpropan-2-yl)oxycarbonylamino] (1S,2S)-2-ethenylcyclopropane-1-carboxylate?
The IUPAC name of trans-[(2-methylpropan-2-yl)oxycarbonylamino] (1S,2S)-2-ethenylcyclopropane-1-carboxylate (CID 175137110) is trans-[(2-methylpropan-2-yl)oxycarbonylamino] (1S,2S)-2-ethenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(2-methylpropan-2-yl)oxycarbonylamino] (1S,2S)-2-ethenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[(2-methylpropan-2-yl)oxycarbonylamino] (1S,2S)-2-ethenylcyclopropane-1-carboxylate is C=C[C@@H]1C[C@@H]1C(=O)ONC(=O)OC(C)(C)C.
What is the InChIKey of trans-[(2-methylpropan-2-yl)oxycarbonylamino] (1S,2S)-2-ethenylcyclopropane-1-carboxylate?
The InChIKey is DAIPCDFZWWOIGH-SFYZADRCSA-N. The full InChI is InChI=1S/C11H17NO4/c1-5-7-6-8(7)9(13)16-12-10(14)15-11(2,3)4/h5,7-8H,1,6H2,2-4H3,(H,12,14)/t7-,8+/m1/s1.
What are the key properties of trans-[(2-methylpropan-2-yl)oxycarbonylamino] (1S,2S)-2-ethenylcyclopropane-1-carboxylate?
trans-[(2-methylpropan-2-yl)oxycarbonylamino] (1S,2S)-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(2-methylpropan-2-yl)oxycarbonylamino] (1S,2S)-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 175137110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).