butyl (2S,3S)-7-oxospiro[2.4]heptane-2-carboxylate

C12H18O3 — CID 15496932

IUPACbutyl (2S,3S)-7-oxospiro[2.4]heptane-2-carboxylate
SMILESCCCCOC(=O)[C@H]1C[C@@]12CCCC2=O
InChIInChI=1S/C12H18O3/c1-2-3-7-15-11(14)9-8-12(9)6-4-5-10(12)13/h9H,2-8H2,1H3/t9-,12+/m1/s1
InChIKeyMBGCIPJSMKZAFD-SKDRFNHKSA-N
MW210.27 g/mol
LogP2.09
Rot. Bonds4

About butyl (2S,3S)-7-oxospiro[2.4]heptane-2-carboxylate

butyl (2S,3S)-7-oxospiro[2.4]heptane-2-carboxylate (PubChem CID 15496932) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is butyl (2S,3S)-7-oxospiro[2.4]heptane-2-carboxylate.

Molecular Properties

Compound Namebutyl (2S,3S)-7-oxospiro[2.4]heptane-2-carboxylate
PubChem CID15496932
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namebutyl (2S,3S)-7-oxospiro[2.4]heptane-2-carboxylate
SMILESCCCCOC(=O)[C@H]1C[C@@]12CCCC2=O
InChIInChI=1S/C12H18O3/c1-2-3-7-15-11(14)9-8-12(9)6-4-5-10(12)13/h9H,2-8H2,1H3/t9-,12+/m1/s1
InChIKeyMBGCIPJSMKZAFD-SKDRFNHKSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2,2-dimethylcyclopropane-1-carboxylate
CID 12505854
2-butoxycarbonyl-1-(methylamino)cyclopropane-1-carboxylic acid
CID 170354774
dibutyl 7-oxabicyclo[2.2.1]heptane-1,2-dicarboxylate
CID 101310464
dioctyl 1-methylcyclohexane-1,2-dicarboxylate
CID 20552029
butyl 3,3-difluorocyclobutane-1-carboxylate
CID 59382823
butyl 1-amino-3-methoxycyclohexane-1-carboxylate
CID 151543053
butyl 4-oxoazetidine-2-carboxylate
CID 70500424
butyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 131862738
butyl 4-oxopiperidine-3-carboxylate
CID 139747307
butyl N-[(1S)-1-(1-hydroxycyclopentyl)ethyl]carbamate
CID 175766081
trans-butyl (1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 70803881
didocosyl 6-oxabicyclo[3.1.1]heptane-1,2-dicarboxylate
CID 101310607

Frequently Asked Questions

What is the IUPAC name of butyl (2S,3S)-7-oxospiro[2.4]heptane-2-carboxylate?
The IUPAC name of butyl (2S,3S)-7-oxospiro[2.4]heptane-2-carboxylate (CID 15496932) is butyl (2S,3S)-7-oxospiro[2.4]heptane-2-carboxylate.
What is the SMILES notation for butyl (2S,3S)-7-oxospiro[2.4]heptane-2-carboxylate?
The canonical SMILES for butyl (2S,3S)-7-oxospiro[2.4]heptane-2-carboxylate is CCCCOC(=O)[C@H]1C[C@@]12CCCC2=O.
What is the InChIKey of butyl (2S,3S)-7-oxospiro[2.4]heptane-2-carboxylate?
The InChIKey is MBGCIPJSMKZAFD-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-3-7-15-11(14)9-8-12(9)6-4-5-10(12)13/h9H,2-8H2,1H3/t9-,12+/m1/s1.
What are the key properties of butyl (2S,3S)-7-oxospiro[2.4]heptane-2-carboxylate?
butyl (2S,3S)-7-oxospiro[2.4]heptane-2-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,3S)-7-oxospiro[2.4]heptane-2-carboxylate is sourced from PubChem (CID 15496932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).