methyl 3-cyclopropyl-3-(8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl)-2-methylpropanoate

C21H28FNO3 — CID 135155129

IUPACmethyl 3-cyclopropyl-3-(8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)C(c1ccc2c(c1F)OC1(CCNCC1)CC2)C1CC1
InChIInChI=1S/C21H28FNO3/c1-13(20(24)25-2)17(14-3-4-14)16-6-5-15-7-8-21(9-11-23-12-10-21)26-19(15)18(16)22/h5-6,13-14,17,23H,3-4,7-12H2,1-2H3
InChIKeyDJGYPWZCERXYGZ-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.58
Rot. Bonds4

About methyl 3-cyclopropyl-3-(8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl)-2-methylpropanoate

methyl 3-cyclopropyl-3-(8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl)-2-methylpropanoate (PubChem CID 135155129) has the molecular formula C21H28FNO3 and a molecular weight of 361.46 g/mol. Its IUPAC name is methyl 3-cyclopropyl-3-(8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-3-(8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl)-2-methylpropanoate
PubChem CID135155129
Molecular FormulaC21H28FNO3
Molecular Weight361.46 g/mol
Exact Mass361.21
IUPAC Namemethyl 3-cyclopropyl-3-(8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)C(c1ccc2c(c1F)OC1(CCNCC1)CC2)C1CC1
InChIInChI=1S/C21H28FNO3/c1-13(20(24)25-2)17(14-3-4-14)16-6-5-15-7-8-21(9-11-23-12-10-21)26-19(15)18(16)22/h5-6,13-14,17,23H,3-4,7-12H2,1-2H3
InChIKeyDJGYPWZCERXYGZ-UHFFFAOYSA-N
XLogP3.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-3-(8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl)-2-methylpropanoate?
The IUPAC name of methyl 3-cyclopropyl-3-(8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl)-2-methylpropanoate (CID 135155129) is methyl 3-cyclopropyl-3-(8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl)-2-methylpropanoate.
What is the SMILES notation for methyl 3-cyclopropyl-3-(8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl)-2-methylpropanoate?
The canonical SMILES for methyl 3-cyclopropyl-3-(8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl)-2-methylpropanoate is COC(=O)C(C)C(c1ccc2c(c1F)OC1(CCNCC1)CC2)C1CC1.
What is the InChIKey of methyl 3-cyclopropyl-3-(8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl)-2-methylpropanoate?
The InChIKey is DJGYPWZCERXYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO3/c1-13(20(24)25-2)17(14-3-4-14)16-6-5-15-7-8-21(9-11-23-12-10-21)26-19(15)18(16)22/h5-6,13-14,17,23H,3-4,7-12H2,1-2H3.
What are the key properties of methyl 3-cyclopropyl-3-(8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl)-2-methylpropanoate?
methyl 3-cyclopropyl-3-(8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl)-2-methylpropanoate has a molecular weight of 361.46 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-3-(8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl)-2-methylpropanoate is sourced from PubChem (CID 135155129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).