benzyl (3R,4R)-4-anilino-3-methylpiperidine-1-carboxylate

C20H24N2O2 — CID 14987150

IUPACbenzyl (3R,4R)-4-anilino-3-methylpiperidine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@H]1Nc1ccccc1
InChIInChI=1S/C20H24N2O2/c1-16-14-22(20(23)24-15-17-8-4-2-5-9-17)13-12-19(16)21-18-10-6-3-7-11-18/h2-11,16,19,21H,12-15H2,1H3/t16-,19-/m1/s1
InChIKeyYKLKVPCPWMQYDC-VQIMIIECSA-N
MW324.42 g/mol
LogP4.15
Rot. Bonds4

About benzyl (3R,4R)-4-anilino-3-methylpiperidine-1-carboxylate

benzyl (3R,4R)-4-anilino-3-methylpiperidine-1-carboxylate (PubChem CID 14987150) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is benzyl (3R,4R)-4-anilino-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R)-4-anilino-3-methylpiperidine-1-carboxylate
PubChem CID14987150
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Namebenzyl (3R,4R)-4-anilino-3-methylpiperidine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@H]1Nc1ccccc1
InChIInChI=1S/C20H24N2O2/c1-16-14-22(20(23)24-15-17-8-4-2-5-9-17)13-12-19(16)21-18-10-6-3-7-11-18/h2-11,16,19,21H,12-15H2,1H3/t16-,19-/m1/s1
InChIKeyYKLKVPCPWMQYDC-VQIMIIECSA-N
XLogP4.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S,4R)-4-anilino-3-methylpiperidine-1-carboxylate
CID 125483036
benzyl (3R)-3-anilinopyrrolidine-1-carboxylate
CID 171854263
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl (3R,4S)-3-fluoro-4-(methylamino)piperidine-1-carboxylate
CID 124547561
benzyl (3R,4R)-4-azido-3-methylpiperidine-1-carboxylate
CID 59382935
methyl (3S,4R)-4-(benzylamino)-3-methylpiperidine-1-carboxylate
CID 58075022
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-2-carboxylate
CID 23255909
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R)-4-anilino-3-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl (3R,4R)-4-anilino-3-methylpiperidine-1-carboxylate (CID 14987150) is benzyl (3R,4R)-4-anilino-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4R)-4-anilino-3-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4R)-4-anilino-3-methylpiperidine-1-carboxylate is C[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@H]1Nc1ccccc1.
What is the InChIKey of benzyl (3R,4R)-4-anilino-3-methylpiperidine-1-carboxylate?
The InChIKey is YKLKVPCPWMQYDC-VQIMIIECSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-16-14-22(20(23)24-15-17-8-4-2-5-9-17)13-12-19(16)21-18-10-6-3-7-11-18/h2-11,16,19,21H,12-15H2,1H3/t16-,19-/m1/s1.
What are the key properties of benzyl (3R,4R)-4-anilino-3-methylpiperidine-1-carboxylate?
benzyl (3R,4R)-4-anilino-3-methylpiperidine-1-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-4-anilino-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 14987150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).