benzyl 4-hydroxy-4-methylpiperidine-1-carboxylate;methane;methanol;4-methylpiperidin-4-ol

C22H40N2O5 — CID 160875015

IUPACbenzyl 4-hydroxy-4-methylpiperidine-1-carboxylate;methane;methanol;4-methylpiperidin-4-ol
SMILESC.CC1(O)CCN(C(=O)OCc2ccccc2)CC1.CC1(O)CCNCC1.CO
InChIInChI=1S/C14H19NO3.C6H13NO.CH4O.CH4/c1-14(17)7-9-15(10-8-14)13(16)18-11-12-5-3-2-4-6-12;1-6(8)2-4-7-5-3-6;1-2;/h2-6,17H,7-11H2,1H3;7-8H,2-5H2,1H3;2H,1H3;1H4
InChIKeySMGVYBLWXMGAQW-UHFFFAOYSA-N
MW412.57 g/mol
LogP2.54
Rot. Bonds2

About benzyl 4-hydroxy-4-methylpiperidine-1-carboxylate;methane;methanol;4-methylpiperidin-4-ol

benzyl 4-hydroxy-4-methylpiperidine-1-carboxylate;methane;methanol;4-methylpiperidin-4-ol (PubChem CID 160875015) has the molecular formula C22H40N2O5 and a molecular weight of 412.57 g/mol. Its IUPAC name is benzyl 4-hydroxy-4-methylpiperidine-1-carboxylate;methane;methanol;4-methylpiperidin-4-ol.

Molecular Properties

Compound Namebenzyl 4-hydroxy-4-methylpiperidine-1-carboxylate;methane;methanol;4-methylpiperidin-4-ol
PubChem CID160875015
Molecular FormulaC22H40N2O5
Molecular Weight412.57 g/mol
Exact Mass412.29
IUPAC Namebenzyl 4-hydroxy-4-methylpiperidine-1-carboxylate;methane;methanol;4-methylpiperidin-4-ol
SMILESC.CC1(O)CCN(C(=O)OCc2ccccc2)CC1.CC1(O)CCNCC1.CO
InChIInChI=1S/C14H19NO3.C6H13NO.CH4O.CH4/c1-14(17)7-9-15(10-8-14)13(16)18-11-12-5-3-2-4-6-12;1-6(8)2-4-7-5-3-6;1-2;/h2-6,17H,7-11H2,1H3;7-8H,2-5H2,1H3;2H,1H3;1H4
InChIKeySMGVYBLWXMGAQW-UHFFFAOYSA-N
XLogP2.54
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
benzyl 2,8-diazaspiro[4.5]decane-2-carboxylate
CID 66570416
benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate;4-cyclopropylazocan-4-ol;methane;methanol
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benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid
CID 167735638
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
CID 160638000
CID 160638000
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxylate
CID 134164536
benzyl 4-piperidin-4-ylpiperazine-1-carboxylate
CID 57470863
benzyl 3,3-dimethylpiperazine-1-carboxylate
CID 51358536
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981

Frequently Asked Questions

What is the IUPAC name of benzyl 4-hydroxy-4-methylpiperidine-1-carboxylate;methane;methanol;4-methylpiperidin-4-ol?
The IUPAC name of benzyl 4-hydroxy-4-methylpiperidine-1-carboxylate;methane;methanol;4-methylpiperidin-4-ol (CID 160875015) is benzyl 4-hydroxy-4-methylpiperidine-1-carboxylate;methane;methanol;4-methylpiperidin-4-ol.
What is the SMILES notation for benzyl 4-hydroxy-4-methylpiperidine-1-carboxylate;methane;methanol;4-methylpiperidin-4-ol?
The canonical SMILES for benzyl 4-hydroxy-4-methylpiperidine-1-carboxylate;methane;methanol;4-methylpiperidin-4-ol is C.CC1(O)CCN(C(=O)OCc2ccccc2)CC1.CC1(O)CCNCC1.CO.
What is the InChIKey of benzyl 4-hydroxy-4-methylpiperidine-1-carboxylate;methane;methanol;4-methylpiperidin-4-ol?
The InChIKey is SMGVYBLWXMGAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3.C6H13NO.CH4O.CH4/c1-14(17)7-9-15(10-8-14)13(16)18-11-12-5-3-2-4-6-12;1-6(8)2-4-7-5-3-6;1-2;/h2-6,17H,7-11H2,1H3;7-8H,2-5H2,1H3;2H,1H3;1H4.
What are the key properties of benzyl 4-hydroxy-4-methylpiperidine-1-carboxylate;methane;methanol;4-methylpiperidin-4-ol?
benzyl 4-hydroxy-4-methylpiperidine-1-carboxylate;methane;methanol;4-methylpiperidin-4-ol has a molecular weight of 412.57 g/mol, XLogP of 2.54, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-hydroxy-4-methylpiperidine-1-carboxylate;methane;methanol;4-methylpiperidin-4-ol is sourced from PubChem (CID 160875015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).