ethyl 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]piperidine-2-carboxylate

C16H23FN2O2 — CID 115538699

IUPACethyl 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1Cc1ccc(CN)cc1F
InChIInChI=1S/C16H23FN2O2/c1-2-21-16(20)15-5-3-4-8-19(15)11-13-7-6-12(10-18)9-14(13)17/h6-7,9,15H,2-5,8,10-11,18H2,1H3
InChIKeyLQUMOCBOEKTOOP-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.20
Rot. Bonds5

About ethyl 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]piperidine-2-carboxylate

ethyl 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]piperidine-2-carboxylate (PubChem CID 115538699) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is ethyl 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]piperidine-2-carboxylate
PubChem CID115538699
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Nameethyl 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1Cc1ccc(CN)cc1F
InChIInChI=1S/C16H23FN2O2/c1-2-21-16(20)15-5-3-4-8-19(15)11-13-7-6-12(10-18)9-14(13)17/h6-7,9,15H,2-5,8,10-11,18H2,1H3
InChIKeyLQUMOCBOEKTOOP-UHFFFAOYSA-N
XLogP2.20
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R)-1-[(2,4-difluorophenyl)methyl]piperidine-2-carboxylate
CID 763684
ethyl (2S)-1-[(2-fluorophenyl)methyl]piperidine-2-carboxylate
CID 764903
ethyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 62013058
ethyl (2R)-1-[(2,5-difluorophenyl)methyl]piperidine-2-carboxylate
CID 6938215
ethyl 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]piperidine-4-carboxylate
CID 63383296
ethyl 1-[(4-chlorophenyl)methyl]piperidine-2-carboxylate
CID 2838557
ethyl (2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carboxylate
CID 765373
ethyl 1-[(4-bromophenyl)methyl]piperidine-2-carboxylate
CID 2838481
[1-[[4-(aminomethyl)-2-fluorophenyl]methyl]azepan-2-yl]methanol
CID 116634283
ethyl 1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidine-2-carboxylate
CID 2838370
ethyl (2R)-1-[(3-methylphenyl)methyl]piperidine-2-carboxylate
CID 791469
ethyl 1-[(3-methylphenyl)methyl]piperidine-2-carboxylate
CID 2837990

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]piperidine-2-carboxylate (CID 115538699) is ethyl 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1Cc1ccc(CN)cc1F.
What is the InChIKey of ethyl 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]piperidine-2-carboxylate?
The InChIKey is LQUMOCBOEKTOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-2-21-16(20)15-5-3-4-8-19(15)11-13-7-6-12(10-18)9-14(13)17/h6-7,9,15H,2-5,8,10-11,18H2,1H3.
What are the key properties of ethyl 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]piperidine-2-carboxylate?
ethyl 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]piperidine-2-carboxylate has a molecular weight of 294.37 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]piperidine-2-carboxylate is sourced from PubChem (CID 115538699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).