ethyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate

C16H23NO4 — CID 79646696

IUPACethyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCC(Oc2ccc(CO)cc2)C1
InChIInChI=1S/C16H23NO4/c1-3-20-15(19)16(17-2)9-8-14(10-16)21-13-6-4-12(11-18)5-7-13/h4-7,14,17-18H,3,8-11H2,1-2H3
InChIKeyDULKUBGBXKQKGX-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.63
Rot. Bonds6

About ethyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate

ethyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate (PubChem CID 79646696) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is ethyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate
PubChem CID79646696
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nameethyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCC(Oc2ccc(CO)cc2)C1
InChIInChI=1S/C16H23NO4/c1-3-20-15(19)16(17-2)9-8-14(10-16)21-13-6-4-12(11-18)5-7-13/h4-7,14,17-18H,3,8-11H2,1-2H3
InChIKeyDULKUBGBXKQKGX-UHFFFAOYSA-N
XLogP1.63
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclohexane-1-carboxylate
CID 79634581
3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79646691
1-(methylamino)-3-(4-methylphenoxy)cyclopentane-1-carboxamide
CID 79648973
3-[3-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxamide
CID 79648806
ethyl 1-amino-3-[4-(2-hydroxyethyl)phenoxy]cyclopentane-1-carboxylate
CID 107709953
4-[3-ethoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxybenzoic acid
CID 58404377
3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carbonitrile
CID 79649579
ethyl 1-(methylamino)-3-(2-methylbutan-2-yloxy)cyclopentane-1-carboxylate
CID 79648432
ethyl 3-[ethyl(methyl)amino]-1-(methylamino)cyclopentane-1-carboxylate
CID 79654804
ethyl 1-amino-3-(4-methoxyphenoxy)cyclopentane-1-carboxylate
CID 79649236
[4-[4-[4-(hydroxymethyl)phenoxy]cyclohexyl]oxyphenyl]methanol
CID 118229832
methyl 3-[2-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate
CID 79648403

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate (CID 79646696) is ethyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate is CCOC(=O)C1(NC)CCC(Oc2ccc(CO)cc2)C1.
What is the InChIKey of ethyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate?
The InChIKey is DULKUBGBXKQKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-20-15(19)16(17-2)9-8-14(10-16)21-13-6-4-12(11-18)5-7-13/h4-7,14,17-18H,3,8-11H2,1-2H3.
What are the key properties of ethyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate?
ethyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate has a molecular weight of 293.36 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 79646696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).