1-O-tert-butyl 3-O-methyl (3S,4R)-4-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1,3-dicarboxylate

C19H28FNO4 — CID 167069036

IUPAC1-O-tert-butyl 3-O-methyl (3S,4R)-4-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1C1(C)C=CC(F)=CC1
InChIInChI=1S/C19H28FNO4/c1-18(2,3)25-17(23)21-11-8-15(14(12-21)16(22)24-5)19(4)9-6-13(20)7-10-19/h6-7,9,14-15H,8,10-12H2,1-5H3/t14-,15-,19?/m1/s1
InChIKeyBAGRDOQDRDAPOA-YCQNMSHMSA-N
MW353.43 g/mol
LogP3.85
Rot. Bonds2

About 1-O-tert-butyl 3-O-methyl (3S,4R)-4-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3S,4R)-4-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1,3-dicarboxylate (PubChem CID 167069036) has the molecular formula C19H28FNO4 and a molecular weight of 353.43 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3S,4R)-4-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3S,4R)-4-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1,3-dicarboxylate
PubChem CID167069036
Molecular FormulaC19H28FNO4
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name1-O-tert-butyl 3-O-methyl (3S,4R)-4-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1C1(C)C=CC(F)=CC1
InChIInChI=1S/C19H28FNO4/c1-18(2,3)25-17(23)21-11-8-15(14(12-21)16(22)24-5)19(4)9-6-13(20)7-10-19/h6-7,9,14-15H,8,10-12H2,1-5H3/t14-,15-,19?/m1/s1
InChIKeyBAGRDOQDRDAPOA-YCQNMSHMSA-N
XLogP3.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3S,4R)-4-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3S,4R)-4-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1,3-dicarboxylate (CID 167069036) is 1-O-tert-butyl 3-O-methyl (3S,4R)-4-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3S,4R)-4-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3S,4R)-4-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1,3-dicarboxylate is COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1C1(C)C=CC(F)=CC1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3S,4R)-4-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1,3-dicarboxylate?
The InChIKey is BAGRDOQDRDAPOA-YCQNMSHMSA-N. The full InChI is InChI=1S/C19H28FNO4/c1-18(2,3)25-17(23)21-11-8-15(14(12-21)16(22)24-5)19(4)9-6-13(20)7-10-19/h6-7,9,14-15H,8,10-12H2,1-5H3/t14-,15-,19?/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3S,4R)-4-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3S,4R)-4-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1,3-dicarboxylate has a molecular weight of 353.43 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3S,4R)-4-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 167069036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).