methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]acetate

C16H21NO4 — CID 62028859

IUPACmethyl 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H21NO4/c1-19-16(18)9-13-4-2-3-7-17(13)10-12-5-6-14-15(8-12)21-11-20-14/h5-6,8,13H,2-4,7,9-11H2,1H3
InChIKeyMPYUOBKPZPELST-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.33
Rot. Bonds4

About methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]acetate

methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]acetate (PubChem CID 62028859) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]acetate
PubChem CID62028859
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H21NO4/c1-19-16(18)9-13-4-2-3-7-17(13)10-12-5-6-14-15(8-12)21-11-20-14/h5-6,8,13H,2-4,7,9-11H2,1H3
InChIKeyMPYUOBKPZPELST-UHFFFAOYSA-N
XLogP2.33
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[1-[(3,4-difluorophenyl)methyl]piperidin-2-yl]acetate
CID 78969714
methyl 2-[1-[(3,5-dimethylphenyl)methyl]piperidin-2-yl]acetate
CID 62026011
methyl 2-[1-[(3-methoxyphenyl)methyl]piperidin-2-yl]acetate
CID 62028081
[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]methanol
CID 23935026
2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidin-2-yl]acetic acid
CID 65068120
methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate
CID 139239851
methyl 2-[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-2-yl]acetate
CID 65327147
methyl 2-[1-[(4-cyano-2-methylphenyl)methyl]piperidin-2-yl]acetate
CID 114485226
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
(1R)-1-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-2-yl]ethanol
CID 95354319
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethane-1,2-dione
CID 108523594
methyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride
CID 69314865

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]acetate (CID 62028859) is methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]acetate is COC(=O)CC1CCCCN1Cc1ccc2c(c1)OCO2.
What is the InChIKey of methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]acetate?
The InChIKey is MPYUOBKPZPELST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-19-16(18)9-13-4-2-3-7-17(13)10-12-5-6-14-15(8-12)21-11-20-14/h5-6,8,13H,2-4,7,9-11H2,1H3.
What are the key properties of methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]acetate?
methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]acetate has a molecular weight of 291.35 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]acetate is sourced from PubChem (CID 62028859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).