trans-ethyl (1S,2S)-2-(4-methylpentanoyl)cyclopropane-1-carboxylate

C12H20O3 — CID 10774911

IUPACtrans-ethyl (1S,2S)-2-(4-methylpentanoyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1C(=O)CCC(C)C
InChIInChI=1S/C12H20O3/c1-4-15-12(14)10-7-9(10)11(13)6-5-8(2)3/h8-10H,4-7H2,1-3H3/t9-,10-/m0/s1
InChIKeyIZSWZVYMKPLWTP-UWVGGRQHSA-N
MW212.29 g/mol
LogP2.19
Rot. Bonds6

About trans-ethyl (1S,2S)-2-(4-methylpentanoyl)cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-(4-methylpentanoyl)cyclopropane-1-carboxylate (PubChem CID 10774911) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-(4-methylpentanoyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-(4-methylpentanoyl)cyclopropane-1-carboxylate
PubChem CID10774911
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nametrans-ethyl (1S,2S)-2-(4-methylpentanoyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1C(=O)CCC(C)C
InChIInChI=1S/C12H20O3/c1-4-15-12(14)10-7-9(10)11(13)6-5-8(2)3/h8-10H,4-7H2,1-3H3/t9-,10-/m0/s1
InChIKeyIZSWZVYMKPLWTP-UWVGGRQHSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 122666743
ethyl 2-propanoylcyclopropane-1-carboxylate
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trans-ethyl (1R,2R)-2-propanoylcyclopropane-1-carboxylate
CID 67601467
4-methyl-1-(2-methylcyclopropyl)pentan-1-one
CID 65421248
ethyl 2-acetylcyclopropane-1-carboxylate
CID 12537328
trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 12547530
ethyl pentanoate;5-methylhexan-2-one
CID 19772684
ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445
tetrakis(2-methylpropyl) cyclohexane-1,2,4,5-tetracarboxylate
CID 23444116
cis-ethyl (1S,2R)-2-(3-methylbutylamino)cyclopentane-1-carboxylate
CID 69059648
1-O,2-O,4-O-tris(6-methylheptyl) 5-O-nonyl cyclohexane-1,2,4,5-tetracarboxylate
CID 152692056
cis-ethyl (1R,2S)-2-acetylcyclobutane-1-carboxylate
CID 165354551

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-(4-methylpentanoyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-(4-methylpentanoyl)cyclopropane-1-carboxylate (CID 10774911) is trans-ethyl (1S,2S)-2-(4-methylpentanoyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-(4-methylpentanoyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-(4-methylpentanoyl)cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1C(=O)CCC(C)C.
What is the InChIKey of trans-ethyl (1S,2S)-2-(4-methylpentanoyl)cyclopropane-1-carboxylate?
The InChIKey is IZSWZVYMKPLWTP-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-15-12(14)10-7-9(10)11(13)6-5-8(2)3/h8-10H,4-7H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-(4-methylpentanoyl)cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-(4-methylpentanoyl)cyclopropane-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-(4-methylpentanoyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 10774911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).