tert-butyl (1S,2S,4S,7S)-2'-(hydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate

C15H22O3 — CID 16723438

IUPACtert-butyl (1S,2S,4S,7S)-2'-(hydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@H]2C=C[C@@H]1[C@]21CC1CO
InChIInChI=1S/C15H22O3/c1-14(2,3)18-13(17)11-6-9-4-5-12(11)15(9)7-10(15)8-16/h4-5,9-12,16H,6-8H2,1-3H3/t9-,10?,11+,12+,15-/m1/s1
InChIKeyWFEUCDXKMDRLQU-AEQIYAHESA-N
MW250.34 g/mol
LogP2.15
Rot. Bonds2

About tert-butyl (1S,2S,4S,7S)-2'-(hydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate

tert-butyl (1S,2S,4S,7S)-2'-(hydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate (PubChem CID 16723438) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is tert-butyl (1S,2S,4S,7S)-2'-(hydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,4S,7S)-2'-(hydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
PubChem CID16723438
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nametert-butyl (1S,2S,4S,7S)-2'-(hydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@H]2C=C[C@@H]1[C@]21CC1CO
InChIInChI=1S/C15H22O3/c1-14(2,3)18-13(17)11-6-9-4-5-12(11)15(9)7-10(15)8-16/h4-5,9-12,16H,6-8H2,1-3H3/t9-,10?,11+,12+,15-/m1/s1
InChIKeyWFEUCDXKMDRLQU-AEQIYAHESA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,4S,7S)-2'-(hydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate?
The IUPAC name of tert-butyl (1S,2S,4S,7S)-2'-(hydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate (CID 16723438) is tert-butyl (1S,2S,4S,7S)-2'-(hydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,4S,7S)-2'-(hydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,4S,7S)-2'-(hydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate is CC(C)(C)OC(=O)[C@H]1C[C@H]2C=C[C@@H]1[C@]21CC1CO.
What is the InChIKey of tert-butyl (1S,2S,4S,7S)-2'-(hydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate?
The InChIKey is WFEUCDXKMDRLQU-AEQIYAHESA-N. The full InChI is InChI=1S/C15H22O3/c1-14(2,3)18-13(17)11-6-9-4-5-12(11)15(9)7-10(15)8-16/h4-5,9-12,16H,6-8H2,1-3H3/t9-,10?,11+,12+,15-/m1/s1.
What are the key properties of tert-butyl (1S,2S,4S,7S)-2'-(hydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate?
tert-butyl (1S,2S,4S,7S)-2'-(hydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,4S,7S)-2'-(hydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate is sourced from PubChem (CID 16723438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).