1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-prop-2-enylpiperidine-1,3-dicarboxylate

C18H30FNO4 — CID 177236610

IUPAC1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-prop-2-enylpiperidine-1,3-dicarboxylate
SMILESC=CCC1(C(=O)OC)CC(C(C)(C)F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H30FNO4/c1-8-9-18(14(21)23-7)10-13(17(5,6)19)11-20(12-18)15(22)24-16(2,3)4/h8,13H,1,9-12H2,2-7H3
InChIKeyZMKXBDNWMLYLCP-UHFFFAOYSA-N
MW343.44 g/mol
LogP3.73
Rot. Bonds4

About 1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-prop-2-enylpiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-prop-2-enylpiperidine-1,3-dicarboxylate (PubChem CID 177236610) has the molecular formula C18H30FNO4 and a molecular weight of 343.44 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-prop-2-enylpiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-prop-2-enylpiperidine-1,3-dicarboxylate
PubChem CID177236610
Molecular FormulaC18H30FNO4
Molecular Weight343.44 g/mol
Exact Mass343.22
IUPAC Name1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-prop-2-enylpiperidine-1,3-dicarboxylate
SMILESC=CCC1(C(=O)OC)CC(C(C)(C)F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H30FNO4/c1-8-9-18(14(21)23-7)10-13(17(5,6)19)11-20(12-18)15(22)24-16(2,3)4/h8,13H,1,9-12H2,2-7H3
InChIKeyZMKXBDNWMLYLCP-UHFFFAOYSA-N
XLogP3.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-prop-2-enylpiperidine-1,3-dicarboxylate with MolForge

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Related Compounds

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
1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-propylpiperidine-1,3-dicarboxylate
CID 177236647
1-O-tert-butyl 3-O-methyl 5-[(E)-but-2-enyl]piperidine-1,3-dicarboxylate
CID 11403752
Tert-butyl 3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate
CID 17900690
(3R,4R)-1-tert-butyloxycarbonyl-4-(2-methoxycarbonylethyl)-3-vinylpiperidine
CID 54031485
3-(1-Methylallyl)piperidine-1,3-dicarboxylic acid 1-tert-butyl ester
CID 58293277
1-Tert-butyl 3-methyl 4-allylpiperidine-1,3-dicarboxylate
CID 66775256
Methyl 1-Boc-3-allylpiperidine-3-carboxylate
CID 67479344
Ethyl 1-Boc-3-allylpiperidine-3-carboxylate
CID 69437788
CID 140645950
CID 140645950
2-O-tert-butyl 8a-O-methyl 1,3,4,4a,5,6-hexahydroisoquinoline-2,8a-dicarboxylate
CID 141321307
3-But-3-en-2-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;ethane
CID 144129579

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-prop-2-enylpiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-prop-2-enylpiperidine-1,3-dicarboxylate (CID 177236610) is 1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-prop-2-enylpiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-prop-2-enylpiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-prop-2-enylpiperidine-1,3-dicarboxylate is C=CCC1(C(=O)OC)CC(C(C)(C)F)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-prop-2-enylpiperidine-1,3-dicarboxylate?
The InChIKey is ZMKXBDNWMLYLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FNO4/c1-8-9-18(14(21)23-7)10-13(17(5,6)19)11-20(12-18)15(22)24-16(2,3)4/h8,13H,1,9-12H2,2-7H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-prop-2-enylpiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-prop-2-enylpiperidine-1,3-dicarboxylate has a molecular weight of 343.44 g/mol, XLogP of 3.73, 4 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 5-(2-fluoropropan-2-yl)-3-prop-2-enylpiperidine-1,3-dicarboxylate is sourced from PubChem (CID 177236610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).