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

C18H27NO4 — CID 167470382

IUPAC(3-methylphenyl)methyl 4-(2,2-dimethoxyethyl)piperidine-1-carboxylate
SMILESCOC(CC1CCN(C(=O)OCc2cccc(C)c2)CC1)OC
InChIInChI=1S/C18H27NO4/c1-14-5-4-6-16(11-14)13-23-18(20)19-9-7-15(8-10-19)12-17(21-2)22-3/h4-6,11,15,17H,7-10,12-13H2,1-3H3
InChIKeyPUSQRQRBWXEZEL-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.35
Rot. Bonds6

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

(3-methylphenyl)methyl 4-(2,2-dimethoxyethyl)piperidine-1-carboxylate (PubChem CID 167470382) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is (3-methylphenyl)methyl 4-(2,2-dimethoxyethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name(3-methylphenyl)methyl 4-(2,2-dimethoxyethyl)piperidine-1-carboxylate
PubChem CID167470382
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name(3-methylphenyl)methyl 4-(2,2-dimethoxyethyl)piperidine-1-carboxylate
SMILESCOC(CC1CCN(C(=O)OCc2cccc(C)c2)CC1)OC
InChIInChI=1S/C18H27NO4/c1-14-5-4-6-16(11-14)13-23-18(20)19-9-7-15(8-10-19)12-17(21-2)22-3/h4-6,11,15,17H,7-10,12-13H2,1-3H3
InChIKeyPUSQRQRBWXEZEL-UHFFFAOYSA-N
XLogP3.35
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[(2R)-2-amino-3-methoxy-3-oxopropyl]piperidine-1-carboxylate
CID 155904176
methyl 4-[[2-(3-methylphenyl)acetyl]amino]piperidine-1-carboxylate
CID 110821768
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
benzyl 4-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 66569243
(3-methylphenyl)methyl 3-(3-hydroxypropylsulfanyl)pyrrolidine-1-carboxylate
CID 167251366
1-(4-aminopiperidin-1-yl)-2-(3-methylphenyl)ethanone
CID 62387830
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone;hydrochloride
CID 91659501
4-[(3-methylphenyl)methyl]piperidine-1-carboxylic acid
CID 69344046
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286
1-[4-(bromomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 80677729
benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate
CID 118230308
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 45073913

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl 4-(2,2-dimethoxyethyl)piperidine-1-carboxylate?
The IUPAC name of (3-methylphenyl)methyl 4-(2,2-dimethoxyethyl)piperidine-1-carboxylate (CID 167470382) is (3-methylphenyl)methyl 4-(2,2-dimethoxyethyl)piperidine-1-carboxylate.
What is the SMILES notation for (3-methylphenyl)methyl 4-(2,2-dimethoxyethyl)piperidine-1-carboxylate?
The canonical SMILES for (3-methylphenyl)methyl 4-(2,2-dimethoxyethyl)piperidine-1-carboxylate is COC(CC1CCN(C(=O)OCc2cccc(C)c2)CC1)OC.
What is the InChIKey of (3-methylphenyl)methyl 4-(2,2-dimethoxyethyl)piperidine-1-carboxylate?
The InChIKey is PUSQRQRBWXEZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-14-5-4-6-16(11-14)13-23-18(20)19-9-7-15(8-10-19)12-17(21-2)22-3/h4-6,11,15,17H,7-10,12-13H2,1-3H3.
What are the key properties of (3-methylphenyl)methyl 4-(2,2-dimethoxyethyl)piperidine-1-carboxylate?
(3-methylphenyl)methyl 4-(2,2-dimethoxyethyl)piperidine-1-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl 4-(2,2-dimethoxyethyl)piperidine-1-carboxylate is sourced from PubChem (CID 167470382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).