cis-tert-butyl (1R,3R)-3-[(E,3E)-3-hydroxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C14H23NO3 — CID 140540652

IUPACcis-tert-butyl (1R,3R)-3-[(E,3E)-3-hydroxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(/C=N/O)=C\[C@@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C14H23NO3/c1-9(8-15-17)7-10-11(14(10,5)6)12(16)18-13(2,3)4/h7-8,10-11,17H,1-6H3/b9-7+,15-8+/t10-,11+/m1/s1
InChIKeyGOSYZNMSQMGBCE-IWWOEJHESA-N
MW253.34 g/mol
LogP3.01
Rot. Bonds3

About cis-tert-butyl (1R,3R)-3-[(E,3E)-3-hydroxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

cis-tert-butyl (1R,3R)-3-[(E,3E)-3-hydroxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 140540652) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is cis-tert-butyl (1R,3R)-3-[(E,3E)-3-hydroxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1R,3R)-3-[(E,3E)-3-hydroxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID140540652
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Namecis-tert-butyl (1R,3R)-3-[(E,3E)-3-hydroxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(/C=N/O)=C\[C@@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C14H23NO3/c1-9(8-15-17)7-10-11(14(10,5)6)12(16)18-13(2,3)4/h7-8,10-11,17H,1-6H3/b9-7+,15-8+/t10-,11+/m1/s1
InChIKeyGOSYZNMSQMGBCE-IWWOEJHESA-N
XLogP3.01
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate
CID 140540653
tert-butyl 2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate
CID 11521335
methyl 3-[(E,3Z)-3-acetyloxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 89287290
tert-butyl 2,2-dimethyl-3-[(E)-4-oxobut-1-enyl]cyclopropane-1-carboxylate
CID 87195750
trans-tert-butyl (1R,3S)-3-[(Z)-(2,2-difluoro-3-methylcyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 10038879
trans-tert-butyl (1R,3S)-3-(3-butoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 57264355
2-O-tert-butyl 1-O-methyl 3,3-dimethylcyclopropane-1,2-dicarboxylate
CID 13041622
cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 13041627
tert-butyl 3-acetyloxy-2,2-dimethylcyclopropane-1-carboxylate
CID 139889585
cis-methoxymethyl (1R,3R)-3-[2,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 57110115
cis-(1R,3R)-3-(3-ethoxyimino-2-methylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 91164593
cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 10965156

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1R,3R)-3-[(E,3E)-3-hydroxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1R,3R)-3-[(E,3E)-3-hydroxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 140540652) is cis-tert-butyl (1R,3R)-3-[(E,3E)-3-hydroxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1R,3R)-3-[(E,3E)-3-hydroxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1R,3R)-3-[(E,3E)-3-hydroxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is CC(/C=N/O)=C\[C@@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C.
What is the InChIKey of cis-tert-butyl (1R,3R)-3-[(E,3E)-3-hydroxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is GOSYZNMSQMGBCE-IWWOEJHESA-N. The full InChI is InChI=1S/C14H23NO3/c1-9(8-15-17)7-10-11(14(10,5)6)12(16)18-13(2,3)4/h7-8,10-11,17H,1-6H3/b9-7+,15-8+/t10-,11+/m1/s1.
What are the key properties of cis-tert-butyl (1R,3R)-3-[(E,3E)-3-hydroxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
cis-tert-butyl (1R,3R)-3-[(E,3E)-3-hydroxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1R,3R)-3-[(E,3E)-3-hydroxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 140540652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).