benzyl 3-amino-5-(hydroxymethyl)-2-phenylpiperidine-1-carboxylate

C20H24N2O3 — CID 54001762

IUPACbenzyl 3-amino-5-(hydroxymethyl)-2-phenylpiperidine-1-carboxylate
SMILESNC1CC(CO)CN(C(=O)OCc2ccccc2)C1c1ccccc1
InChIInChI=1S/C20H24N2O3/c21-18-11-16(13-23)12-22(19(18)17-9-5-2-6-10-17)20(24)25-14-15-7-3-1-4-8-15/h1-10,16,18-19,23H,11-14,21H2
InChIKeyKMCSJZYWVJUQEI-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.71
Rot. Bonds4

About benzyl 3-amino-5-(hydroxymethyl)-2-phenylpiperidine-1-carboxylate

benzyl 3-amino-5-(hydroxymethyl)-2-phenylpiperidine-1-carboxylate (PubChem CID 54001762) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is benzyl 3-amino-5-(hydroxymethyl)-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-amino-5-(hydroxymethyl)-2-phenylpiperidine-1-carboxylate
PubChem CID54001762
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Namebenzyl 3-amino-5-(hydroxymethyl)-2-phenylpiperidine-1-carboxylate
SMILESNC1CC(CO)CN(C(=O)OCc2ccccc2)C1c1ccccc1
InChIInChI=1S/C20H24N2O3/c21-18-11-16(13-23)12-22(19(18)17-9-5-2-6-10-17)20(24)25-14-15-7-3-1-4-8-15/h1-10,16,18-19,23H,11-14,21H2
InChIKeyKMCSJZYWVJUQEI-UHFFFAOYSA-N
XLogP2.71
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S,4S)-2-hydroxy-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 66592753
benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 59730574
benzyl (2R,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 56926800
benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride
CID 45072633
benzyl (2S,3R)-3-(hydroxymethyl)-2-phenylpyrrolidine-1-carboxylate
CID 167736790
benzyl (2S,4R,5S)-5-amino-4-hydroxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 10516863
(3R,5S)-5-phenyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 102278836
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 58778890
benzyl 4-(2-hydroxyethyl)-2-methoxypyrrolidine-1-carboxylate
CID 10516793
benzyl (1R,2S,6R,7S)-9-(hydroxymethyl)-4-azatricyclo[5.3.0.02,6]decane-4-carboxylate
CID 162343225
benzyl (2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 58908385

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-5-(hydroxymethyl)-2-phenylpiperidine-1-carboxylate?
The IUPAC name of benzyl 3-amino-5-(hydroxymethyl)-2-phenylpiperidine-1-carboxylate (CID 54001762) is benzyl 3-amino-5-(hydroxymethyl)-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-amino-5-(hydroxymethyl)-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 3-amino-5-(hydroxymethyl)-2-phenylpiperidine-1-carboxylate is NC1CC(CO)CN(C(=O)OCc2ccccc2)C1c1ccccc1.
What is the InChIKey of benzyl 3-amino-5-(hydroxymethyl)-2-phenylpiperidine-1-carboxylate?
The InChIKey is KMCSJZYWVJUQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c21-18-11-16(13-23)12-22(19(18)17-9-5-2-6-10-17)20(24)25-14-15-7-3-1-4-8-15/h1-10,16,18-19,23H,11-14,21H2.
What are the key properties of benzyl 3-amino-5-(hydroxymethyl)-2-phenylpiperidine-1-carboxylate?
benzyl 3-amino-5-(hydroxymethyl)-2-phenylpiperidine-1-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-5-(hydroxymethyl)-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 54001762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).