ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate

C13H21NO5 — CID 24729717

IUPACethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCOC(=O)C1(NC(=O)OC(C)(C)C)CC2OC2C1
InChIInChI=1S/C13H21NO5/c1-5-17-10(15)13(6-8-9(7-13)18-8)14-11(16)19-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,16)
InChIKeyRJOKDPCWAVIFKW-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.37
Rot. Bonds3

About ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate

ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 24729717) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID24729717
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Nameethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCOC(=O)C1(NC(=O)OC(C)(C)C)CC2OC2C1
InChIInChI=1S/C13H21NO5/c1-5-17-10(15)13(6-8-9(7-13)18-8)14-11(16)19-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,16)
InChIKeyRJOKDPCWAVIFKW-UHFFFAOYSA-N
XLogP1.37
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 170909922
ethyl 3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 134311846
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carboxylate
CID 171936530
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid
CID 98172538
ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate
CID 134303828
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylate
CID 67520206
trans-ethyl (1S,3R)-3-iodo-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 101222822
diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pentylpyrrolidine-2,4-dicarboxylate
CID 22369528
ethyl (2R,3S,5S)-5-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[2.2]pentane-2-carboxylate
CID 10924119
ethyl (2R,3R,5S)-5-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[2.2]pentane-2-carboxylate
CID 11044328
ethane;trans-ethyl (1S,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 143329843
4-[3-ethoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxybenzoic acid
CID 58404377

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate (CID 24729717) is ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate is CCOC(=O)C1(NC(=O)OC(C)(C)C)CC2OC2C1.
What is the InChIKey of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is RJOKDPCWAVIFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-5-17-10(15)13(6-8-9(7-13)18-8)14-11(16)19-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,16).
What are the key properties of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate?
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 271.31 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 24729717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).