benzyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoate

C17H25NO3 — CID 106484236

IUPACbenzyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoate
SMILESCC(CN1CCC(CO)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO3/c1-14(11-18-9-7-15(12-19)8-10-18)17(20)21-13-16-5-3-2-4-6-16/h2-6,14-15,19H,7-13H2,1H3
InChIKeyNVTLBCVMRDDXGZ-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.07
Rot. Bonds6

About benzyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoate

benzyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoate (PubChem CID 106484236) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is benzyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoate
PubChem CID106484236
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namebenzyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoate
SMILESCC(CN1CCC(CO)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO3/c1-14(11-18-9-7-15(12-19)8-10-18)17(20)21-13-16-5-3-2-4-6-16/h2-6,14-15,19H,7-13H2,1H3
InChIKeyNVTLBCVMRDDXGZ-UHFFFAOYSA-N
XLogP2.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
benzyl 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanoate
CID 106484533
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
benzyl 2-methyl-3-(3-methylpiperazin-1-yl)propanoate
CID 106484436
benzyl 2-methyl-3-[(3R)-3-methylpiperazin-1-yl]propanoate
CID 106484459
3-(4-benzylpiperidin-1-yl)-2-methylpropanoic acid
CID 43538761
3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoic acid
CID 43538757
1-[4-(hydroxymethyl)piperidin-1-yl]-3-phenylmethoxypropan-2-ol
CID 60768507
methyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-phenylpropanoate
CID 64567065
3-(4-benzylpiperidin-1-yl)-2-methylpropanehydrazide
CID 63573249
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl N-[4-(hydroxymethyl)piperidin-1-yl]carbamate
CID 70001359

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoate?
The IUPAC name of benzyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoate (CID 106484236) is benzyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoate.
What is the SMILES notation for benzyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoate?
The canonical SMILES for benzyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoate is CC(CN1CCC(CO)CC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoate?
The InChIKey is NVTLBCVMRDDXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-14(11-18-9-7-15(12-19)8-10-18)17(20)21-13-16-5-3-2-4-6-16/h2-6,14-15,19H,7-13H2,1H3.
What are the key properties of benzyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoate?
benzyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoate has a molecular weight of 291.39 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoate is sourced from PubChem (CID 106484236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).