methyl 3-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzoate

C16H23NO3 — CID 115758676

IUPACmethyl 3-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzoate
SMILESCOC(=O)c1cccc(CN(C)CC2(O)CCCC2)c1
InChIInChI=1S/C16H23NO3/c1-17(12-16(19)8-3-4-9-16)11-13-6-5-7-14(10-13)15(18)20-2/h5-7,10,19H,3-4,8-9,11-12H2,1-2H3
InChIKeyPNRNRVVROSOXIO-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.21
Rot. Bonds5

About methyl 3-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzoate

methyl 3-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzoate (PubChem CID 115758676) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 3-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzoate
PubChem CID115758676
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 3-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzoate
SMILESCOC(=O)c1cccc(CN(C)CC2(O)CCCC2)c1
InChIInChI=1S/C16H23NO3/c1-17(12-16(19)8-3-4-9-16)11-13-6-5-7-14(10-13)15(18)20-2/h5-7,10,19H,3-4,8-9,11-12H2,1-2H3
InChIKeyPNRNRVVROSOXIO-UHFFFAOYSA-N
XLogP2.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[butyl(methyl)amino]methyl]benzoate
CID 78791084
methyl 3-[[methyl-[(5-methyl-1,2-dihydropyrrol-5-yl)methyl]amino]methyl]benzoate;dihydrochloride
CID 167864686
4-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzoic acid
CID 65212652
methyl 3-[[(2-chloroacetyl)-methylamino]methyl]benzoate
CID 167785588
4-[[(3-methoxyphenyl)methyl-methylamino]methyl]oxan-4-ol
CID 115746890
4-[[(3-methoxyphenyl)methyl-methylamino]methyl]piperidin-4-ol
CID 62221334
1-(3-chlorophenyl)-2-[(1-hydroxycyclopentyl)methyl-methylamino]ethanone
CID 114950454
methyl 1-[[(3-bromophenyl)methyl-methylamino]methyl]cyclopropane-1-carboxylate
CID 115247625
methyl 3-[[methyl-[(2R)-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 95202904
1-[[(3-methoxyphenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid
CID 62269993
methyl 3-[[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]methyl]benzoate
CID 9198110
methyl 3-propylbenzoate
CID 12861009

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzoate?
The IUPAC name of methyl 3-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzoate (CID 115758676) is methyl 3-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzoate?
The canonical SMILES for methyl 3-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzoate is COC(=O)c1cccc(CN(C)CC2(O)CCCC2)c1.
What is the InChIKey of methyl 3-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzoate?
The InChIKey is PNRNRVVROSOXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-17(12-16(19)8-3-4-9-16)11-13-6-5-7-14(10-13)15(18)20-2/h5-7,10,19H,3-4,8-9,11-12H2,1-2H3.
What are the key properties of methyl 3-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzoate?
methyl 3-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzoate has a molecular weight of 277.36 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzoate is sourced from PubChem (CID 115758676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).