methyl (3R,4S)-1-methyl-4-(2-methylphenyl)piperidine-3-carboxylate

C15H21NO2 — CID 143099801

IUPACmethyl (3R,4S)-1-methyl-4-(2-methylphenyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C)CC[C@@H]1c1ccccc1C
InChIInChI=1S/C15H21NO2/c1-11-6-4-5-7-12(11)13-8-9-16(2)10-14(13)15(17)18-3/h4-7,13-14H,8-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyLRXQGBVDNCUQOY-KGLIPLIRSA-N
MW247.34 g/mol
LogP2.20
Rot. Bonds2

About methyl (3R,4S)-1-methyl-4-(2-methylphenyl)piperidine-3-carboxylate

methyl (3R,4S)-1-methyl-4-(2-methylphenyl)piperidine-3-carboxylate (PubChem CID 143099801) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl (3R,4S)-1-methyl-4-(2-methylphenyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-1-methyl-4-(2-methylphenyl)piperidine-3-carboxylate
PubChem CID143099801
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl (3R,4S)-1-methyl-4-(2-methylphenyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C)CC[C@@H]1c1ccccc1C
InChIInChI=1S/C15H21NO2/c1-11-6-4-5-7-12(11)13-8-9-16(2)10-14(13)15(17)18-3/h4-7,13-14H,8-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyLRXQGBVDNCUQOY-KGLIPLIRSA-N
XLogP2.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R,4R)-1-methyl-4-naphthalen-2-ylpiperidine-3-carboxylate
CID 10660645
methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate
CID 59563644
methyl (4S)-1-methyl-3-phenylpiperidine-4-carboxylate
CID 163219557
methyl (3S,4S)-4-hydroxy-1-methylpiperidine-3-carboxylate
CID 21150450
methyl 3-(2-methylphenyl)piperidine-4-carboxylate;hydrochloride
CID 91798782
1-benzyl-4-(2-methylphenyl)piperidine-3-carboxylic acid
CID 23157106
(3R,4S)-4-(2-methylphenyl)-1-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxylic acid
CID 133110337
methyl 1-oxido-4-phenylpiperidine-3-carboxylate
CID 87687004
3-methoxy-4-(2-methylphenyl)piperidine-1-carboxylic acid
CID 23157065
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 58248370
(4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 71164310
tert-butyl (3S,4S)-3-amino-4-(2-methylphenyl)piperidine-1-carboxylate
CID 39872168

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-1-methyl-4-(2-methylphenyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-1-methyl-4-(2-methylphenyl)piperidine-3-carboxylate (CID 143099801) is methyl (3R,4S)-1-methyl-4-(2-methylphenyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-1-methyl-4-(2-methylphenyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-1-methyl-4-(2-methylphenyl)piperidine-3-carboxylate is COC(=O)[C@H]1CN(C)CC[C@@H]1c1ccccc1C.
What is the InChIKey of methyl (3R,4S)-1-methyl-4-(2-methylphenyl)piperidine-3-carboxylate?
The InChIKey is LRXQGBVDNCUQOY-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11-6-4-5-7-12(11)13-8-9-16(2)10-14(13)15(17)18-3/h4-7,13-14H,8-10H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of methyl (3R,4S)-1-methyl-4-(2-methylphenyl)piperidine-3-carboxylate?
methyl (3R,4S)-1-methyl-4-(2-methylphenyl)piperidine-3-carboxylate has a molecular weight of 247.34 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-1-methyl-4-(2-methylphenyl)piperidine-3-carboxylate is sourced from PubChem (CID 143099801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).