butyl 4-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate

C19H27FN2O2 — CID 175809408

IUPACbutyl 4-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(N2CCc3c(F)cccc3C2)CC1
InChIInChI=1S/C19H27FN2O2/c1-2-3-13-24-19(23)21-10-7-16(8-11-21)22-12-9-17-15(14-22)5-4-6-18(17)20/h4-6,16H,2-3,7-14H2,1H3
InChIKeyJYRCBCBVDKAENY-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.58
Rot. Bonds4

About butyl 4-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate

butyl 4-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate (PubChem CID 175809408) has the molecular formula C19H27FN2O2 and a molecular weight of 334.44 g/mol. Its IUPAC name is butyl 4-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate
PubChem CID175809408
Molecular FormulaC19H27FN2O2
Molecular Weight334.44 g/mol
Exact Mass334.21
IUPAC Namebutyl 4-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(N2CCc3c(F)cccc3C2)CC1
InChIInChI=1S/C19H27FN2O2/c1-2-3-13-24-19(23)21-10-7-16(8-11-21)22-12-9-17-15(14-22)5-4-6-18(17)20/h4-6,16H,2-3,7-14H2,1H3
InChIKeyJYRCBCBVDKAENY-UHFFFAOYSA-N
XLogP3.58
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 4-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

butyl 4-(4-cyanopiperidin-1-yl)piperidine-1-carboxylate
CID 69057256
butyl 1'-(1-ethoxycarbonylpiperidin-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
CID 11993100
butyl 4-[(2-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 108559345
butyl 4-phenylpiperidine-1-carboxylate
CID 22918551
butyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate
CID 108570281
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(2-fluoro-6-methoxyphenyl)methanone
CID 56909441
butyl 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 175809562
butyl aziridine-1-carboxylate
CID 12641
butyl 4-(6-fluoro-2,3-dihydro-1H-indol-5-yl)piperidine-1-carboxylate
CID 175962225
butyl 4-bromopiperidine-1-carboxylate
CID 21219163
butyl 4-(4-aminophenyl)piperidine-1-carboxylate
CID 90886963
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]ethanone
CID 119103450

Frequently Asked Questions

What is the IUPAC name of butyl 4-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate?
The IUPAC name of butyl 4-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate (CID 175809408) is butyl 4-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate?
The canonical SMILES for butyl 4-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate is CCCCOC(=O)N1CCC(N2CCc3c(F)cccc3C2)CC1.
What is the InChIKey of butyl 4-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate?
The InChIKey is JYRCBCBVDKAENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O2/c1-2-3-13-24-19(23)21-10-7-16(8-11-21)22-12-9-17-15(14-22)5-4-6-18(17)20/h4-6,16H,2-3,7-14H2,1H3.
What are the key properties of butyl 4-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate?
butyl 4-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate has a molecular weight of 334.44 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 175809408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).