methyl (2R)-2-(4-cyano-2,6-dimethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

C19H24N2O4 — CID 147520951

IUPACmethyl (2R)-2-(4-cyano-2,6-dimethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)C[C@@H]1c1c(C)cc(C#N)cc1C
InChIInChI=1S/C19H24N2O4/c1-11-7-13(10-20)8-12(2)15(11)14-9-19(14,16(22)24-6)21-17(23)25-18(3,4)5/h7-8,14H,9H2,1-6H3,(H,21,23)/t14-,19?/m1/s1
InChIKeyFLDSBSWLQWGBPO-MJTSIZKDSA-N
MW344.41 g/mol
LogP3.10
Rot. Bonds3

About methyl (2R)-2-(4-cyano-2,6-dimethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

methyl (2R)-2-(4-cyano-2,6-dimethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (PubChem CID 147520951) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is methyl (2R)-2-(4-cyano-2,6-dimethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-(4-cyano-2,6-dimethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
PubChem CID147520951
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Namemethyl (2R)-2-(4-cyano-2,6-dimethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)C[C@@H]1c1c(C)cc(C#N)cc1C
InChIInChI=1S/C19H24N2O4/c1-11-7-13(10-20)8-12(2)15(11)14-9-19(14,16(22)24-6)21-17(23)25-18(3,4)5/h7-8,14H,9H2,1-6H3,(H,21,23)/t14-,19?/m1/s1
InChIKeyFLDSBSWLQWGBPO-MJTSIZKDSA-N
XLogP3.10
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-2-(4-cyano-2,6-dimethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate with MolForge

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Related Compounds

trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate
CID 10946226
cis-methyl (1S,2S)-2-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 93047912
trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxylate
CID 129418529
methyl 2-(1H-imidazol-5-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 119054918
methyl (1S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 59963702
tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate
CID 86663447
2-(3-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 165446704
cis-methyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 10988547
methyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 22091728
methyl 2-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 168942015
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009514
trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009512

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(4-cyano-2,6-dimethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The IUPAC name of methyl (2R)-2-(4-cyano-2,6-dimethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (CID 147520951) is methyl (2R)-2-(4-cyano-2,6-dimethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl (2R)-2-(4-cyano-2,6-dimethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The canonical SMILES for methyl (2R)-2-(4-cyano-2,6-dimethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is COC(=O)C1(NC(=O)OC(C)(C)C)C[C@@H]1c1c(C)cc(C#N)cc1C.
What is the InChIKey of methyl (2R)-2-(4-cyano-2,6-dimethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The InChIKey is FLDSBSWLQWGBPO-MJTSIZKDSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-11-7-13(10-20)8-12(2)15(11)14-9-19(14,16(22)24-6)21-17(23)25-18(3,4)5/h7-8,14H,9H2,1-6H3,(H,21,23)/t14-,19?/m1/s1.
What are the key properties of methyl (2R)-2-(4-cyano-2,6-dimethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
methyl (2R)-2-(4-cyano-2,6-dimethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(4-cyano-2,6-dimethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 147520951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).