methyl 2-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

C15H22N2O6 — CID 168942015

IUPACmethyl 2-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H](CC#N)C1CC1(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C15H22N2O6/c1-14(2,3)23-13(20)17-15(12(19)22-5)8-10(15)9(6-7-16)11(18)21-4/h9-10H,6,8H2,1-5H3,(H,17,20)/t9-,10?,15?/m0/s1
InChIKeyMZWJRLLKQYEJKP-YLTRJXTNSA-N
MW326.35 g/mol
LogP1.15
Rot. Bonds5

About methyl 2-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

methyl 2-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (PubChem CID 168942015) has the molecular formula C15H22N2O6 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl 2-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
PubChem CID168942015
Molecular FormulaC15H22N2O6
Molecular Weight326.35 g/mol
Exact Mass326.15
IUPAC Namemethyl 2-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H](CC#N)C1CC1(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C15H22N2O6/c1-14(2,3)23-13(20)17-15(12(19)22-5)8-10(15)9(6-7-16)11(18)21-4/h9-10H,6,8H2,1-5H3,(H,17,20)/t9-,10?,15?/m0/s1
InChIKeyMZWJRLLKQYEJKP-YLTRJXTNSA-N
XLogP1.15
TPSA114.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl (1S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 59963702
cis-methyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 10988547
methyl 3-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 135396184
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)cyclobutane-1-carboxylate
CID 119054900
2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;methyl 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 158428152
methyl (1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxoethyl)cyclopropane-1-carboxylate
CID 89165047
methyl 2-[bromo(tritio)methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 10892268
methyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 22091728
tert-butyl N-[1-(cyanomethyl)-2-propan-2-ylcyclopropyl]carbamate
CID 84799291
trans-methyl (1R,2R)-2-(difluoromethyl)-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
CID 118183999
methyl (2R)-2-(4-cyano-2,6-dimethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 147520951
cis-methyl (1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylate
CID 44517098

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (CID 168942015) is methyl 2-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is COC(=O)[C@@H](CC#N)C1CC1(NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The InChIKey is MZWJRLLKQYEJKP-YLTRJXTNSA-N. The full InChI is InChI=1S/C15H22N2O6/c1-14(2,3)23-13(20)17-15(12(19)22-5)8-10(15)9(6-7-16)11(18)21-4/h9-10H,6,8H2,1-5H3,(H,17,20)/t9-,10?,15?/m0/s1.
What are the key properties of methyl 2-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
methyl 2-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate has a molecular weight of 326.35 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 168942015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).