methyl (2R)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-2-carboxylate

C17H23NO3 — CID 115537925

IUPACmethyl (2R)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCCN1CC1Cc2cc(C)ccc2O1
InChIInChI=1S/C17H23NO3/c1-12-6-7-16-13(9-12)10-14(21-16)11-18-8-4-3-5-15(18)17(19)20-2/h6-7,9,14-15H,3-5,8,10-11H2,1-2H3/t14?,15-/m1/s1
InChIKeyOJCKYVLUMBCPFY-YSSOQSIOSA-N
MW289.38 g/mol
LogP2.33
Rot. Bonds3

About methyl (2R)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-2-carboxylate

methyl (2R)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-2-carboxylate (PubChem CID 115537925) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl (2R)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-2-carboxylate
PubChem CID115537925
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Namemethyl (2R)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCCN1CC1Cc2cc(C)ccc2O1
InChIInChI=1S/C17H23NO3/c1-12-6-7-16-13(9-12)10-14(21-16)11-18-8-4-3-5-15(18)17(19)20-2/h6-7,9,14-15H,3-5,8,10-11H2,1-2H3/t14?,15-/m1/s1
InChIKeyOJCKYVLUMBCPFY-YSSOQSIOSA-N
XLogP2.33
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-2-carboxylate
CID 18678296
(S)-1-[2-(4-Benzyl-phenoxy)-ethyl]-pyrrolidine-2-carboxylic acid methyl ester
CID 44342007
US9872852, Example 53
CID 117941755
1-Methyl-2-(1-piperidinyl)ethyl (4-methoxyphenyl)acetate hydrochloride
CID 2930365
1-Methyl-4-[(5-phenyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine
CID 145707188
1-[(5-Tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-prop-2-enylpiperazine
CID 162655465
1-[(5-Tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpiperazine
CID 162661818
1-[4-[2-(2-Phenylethyl)phenoxy]butyl]pyrrolidine-2-carboxylic acid
CID 14623717
US9872852, Example 59
CID 117941851
US9872852, Example 57
CID 117941907
1-Piperidineacetic acid, alpha-ethyl-, 2,6-xylyl ester, hydrochloride
CID 120928
FC 451
CID 121280

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-2-carboxylate (CID 115537925) is methyl (2R)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-2-carboxylate is COC(=O)[C@H]1CCCCN1CC1Cc2cc(C)ccc2O1.
What is the InChIKey of methyl (2R)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-2-carboxylate?
The InChIKey is OJCKYVLUMBCPFY-YSSOQSIOSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-6-7-16-13(9-12)10-14(21-16)11-18-8-4-3-5-15(18)17(19)20-2/h6-7,9,14-15H,3-5,8,10-11H2,1-2H3/t14?,15-/m1/s1.
What are the key properties of methyl (2R)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-2-carboxylate?
methyl (2R)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-2-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-2-carboxylate is sourced from PubChem (CID 115537925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).