cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate

C17H25NO3 — CID 140540653

IUPACcis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate
SMILESC#CCO/N=C/C(C)=C/[C@@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C17H25NO3/c1-8-9-20-18-11-12(2)10-13-14(17(13,6)7)15(19)21-16(3,4)5/h1,10-11,13-14H,9H2,2-7H3/b12-10+,18-11+/t13-,14+/m1/s1
InChIKeyZEMBARZJYHMEDV-SLQRRQPGSA-N
MW291.39 g/mol
LogP3.18
Rot. Bonds5

About cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate

cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate (PubChem CID 140540653) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate
PubChem CID140540653
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namecis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate
SMILESC#CCO/N=C/C(C)=C/[C@@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C17H25NO3/c1-8-9-20-18-11-12(2)10-13-14(17(13,6)7)15(19)21-16(3,4)5/h1,10-11,13-14H,9H2,2-7H3/b12-10+,18-11+/t13-,14+/m1/s1
InChIKeyZEMBARZJYHMEDV-SLQRRQPGSA-N
XLogP3.18
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate (CID 140540653) is cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate is C#CCO/N=C/C(C)=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)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is ZEMBARZJYHMEDV-SLQRRQPGSA-N. The full InChI is InChI=1S/C17H25NO3/c1-8-9-20-18-11-12(2)10-13-14(17(13,6)7)15(19)21-16(3,4)5/h1,10-11,13-14H,9H2,2-7H3/b12-10+,18-11+/t13-,14+/m1/s1.
What are the key properties of cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate?
cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 140540653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).