benzyl 2-(2-hydroxypropan-2-yl)-1-methylpiperidine-4-carboxylate

C17H25NO3 — CID 174994192

IUPACbenzyl 2-(2-hydroxypropan-2-yl)-1-methylpiperidine-4-carboxylate
SMILESCN1CCC(C(=O)OCc2ccccc2)CC1C(C)(C)O
InChIInChI=1S/C17H25NO3/c1-17(2,20)15-11-14(9-10-18(15)3)16(19)21-12-13-7-5-4-6-8-13/h4-8,14-15,20H,9-12H2,1-3H3
InChIKeyNOMAYBAJNZQBAJ-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.21
Rot. Bonds4

About benzyl 2-(2-hydroxypropan-2-yl)-1-methylpiperidine-4-carboxylate

benzyl 2-(2-hydroxypropan-2-yl)-1-methylpiperidine-4-carboxylate (PubChem CID 174994192) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is benzyl 2-(2-hydroxypropan-2-yl)-1-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(2-hydroxypropan-2-yl)-1-methylpiperidine-4-carboxylate
PubChem CID174994192
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namebenzyl 2-(2-hydroxypropan-2-yl)-1-methylpiperidine-4-carboxylate
SMILESCN1CCC(C(=O)OCc2ccccc2)CC1C(C)(C)O
InChIInChI=1S/C17H25NO3/c1-17(2,20)15-11-14(9-10-18(15)3)16(19)21-12-13-7-5-4-6-8-13/h4-8,14-15,20H,9-12H2,1-3H3
InChIKeyNOMAYBAJNZQBAJ-UHFFFAOYSA-N
XLogP2.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-hydroxypropan-2-yl)-1-methylpiperidine-4-carboxylate?
The IUPAC name of benzyl 2-(2-hydroxypropan-2-yl)-1-methylpiperidine-4-carboxylate (CID 174994192) is benzyl 2-(2-hydroxypropan-2-yl)-1-methylpiperidine-4-carboxylate.
What is the SMILES notation for benzyl 2-(2-hydroxypropan-2-yl)-1-methylpiperidine-4-carboxylate?
The canonical SMILES for benzyl 2-(2-hydroxypropan-2-yl)-1-methylpiperidine-4-carboxylate is CN1CCC(C(=O)OCc2ccccc2)CC1C(C)(C)O.
What is the InChIKey of benzyl 2-(2-hydroxypropan-2-yl)-1-methylpiperidine-4-carboxylate?
The InChIKey is NOMAYBAJNZQBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(2,20)15-11-14(9-10-18(15)3)16(19)21-12-13-7-5-4-6-8-13/h4-8,14-15,20H,9-12H2,1-3H3.
What are the key properties of benzyl 2-(2-hydroxypropan-2-yl)-1-methylpiperidine-4-carboxylate?
benzyl 2-(2-hydroxypropan-2-yl)-1-methylpiperidine-4-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-hydroxypropan-2-yl)-1-methylpiperidine-4-carboxylate is sourced from PubChem (CID 174994192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).