(4-methylphenyl)methyl 4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;hydrochloride

C15H22ClFN2O2 — CID 121415318

IUPAC(4-methylphenyl)methyl 4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;hydrochloride
SMILESCc1ccc(COC(=O)N2CCC(CN)C(F)C2)cc1.Cl
InChIInChI=1S/C15H21FN2O2.ClH/c1-11-2-4-12(5-3-11)10-20-15(19)18-7-6-13(8-17)14(16)9-18;/h2-5,13-14H,6-10,17H2,1H3;1H
InChIKeyRWZXNHFZUFATJA-UHFFFAOYSA-N
MW316.80 g/mol
LogP2.67
Rot. Bonds3

About (4-methylphenyl)methyl 4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;hydrochloride

(4-methylphenyl)methyl 4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;hydrochloride (PubChem CID 121415318) has the molecular formula C15H22ClFN2O2 and a molecular weight of 316.80 g/mol. Its IUPAC name is (4-methylphenyl)methyl 4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name(4-methylphenyl)methyl 4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;hydrochloride
PubChem CID121415318
Molecular FormulaC15H22ClFN2O2
Molecular Weight316.80 g/mol
Exact Mass316.14
IUPAC Name(4-methylphenyl)methyl 4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;hydrochloride
SMILESCc1ccc(COC(=O)N2CCC(CN)C(F)C2)cc1.Cl
InChIInChI=1S/C15H21FN2O2.ClH/c1-11-2-4-12(5-3-11)10-20-15(19)18-7-6-13(8-17)14(16)9-18;/h2-5,13-14H,6-10,17H2,1H3;1H
InChIKeyRWZXNHFZUFATJA-UHFFFAOYSA-N
XLogP2.67
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.80
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate
CID 59705396
(4-methylphenyl)methyl 4-[(aminocarbamothioylamino)methyl]-3-fluoropiperidine-1-carboxylate
CID 76581180
(4-methylphenyl)methyl (3S,4R)-4-[(aminocarbamothioylamino)methyl]-3-fluoropiperidine-1-carboxylate
CID 131727639
benzyl (3R,4S)-4-amino-3-fluoropiperidine-1-carboxylate;hydrochloride
CID 129320025
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]piperidine-1-carboxylate
CID 121415311
benzyl 3-fluoro-4-iodopiperidine-1-carboxylate
CID 166077335
benzyl (3R,4S)-3-fluoro-4-(methylamino)piperidine-1-carboxylate
CID 124547561
benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 72529595
benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate
CID 122547417
benzyl 4-benzyl-3-hydroxypiperidine-1-carboxylate
CID 142093012
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;hydrochloride?
The IUPAC name of (4-methylphenyl)methyl 4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;hydrochloride (CID 121415318) is (4-methylphenyl)methyl 4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;hydrochloride.
What is the SMILES notation for (4-methylphenyl)methyl 4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;hydrochloride?
The canonical SMILES for (4-methylphenyl)methyl 4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;hydrochloride is Cc1ccc(COC(=O)N2CCC(CN)C(F)C2)cc1.Cl.
What is the InChIKey of (4-methylphenyl)methyl 4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;hydrochloride?
The InChIKey is RWZXNHFZUFATJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2.ClH/c1-11-2-4-12(5-3-11)10-20-15(19)18-7-6-13(8-17)14(16)9-18;/h2-5,13-14H,6-10,17H2,1H3;1H.
What are the key properties of (4-methylphenyl)methyl 4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;hydrochloride?
(4-methylphenyl)methyl 4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;hydrochloride has a molecular weight of 316.80 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 121415318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).