methyl (2S)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate

C18H21NO4 — CID 26401420

IUPACmethyl (2S)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1C(=O)c1oc2ccc(C)cc2c1C
InChIInChI=1S/C18H21NO4/c1-11-7-8-15-13(10-11)12(2)16(23-15)17(20)19-9-5-4-6-14(19)18(21)22-3/h7-8,10,14H,4-6,9H2,1-3H3/t14-/m0/s1
InChIKeyVRWPTZKJJFEFFH-AWEZNQCLSA-N
MW315.37 g/mol
LogP3.22
Rot. Bonds2

About methyl (2S)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate

methyl (2S)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate (PubChem CID 26401420) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl (2S)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate
PubChem CID26401420
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namemethyl (2S)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1C(=O)c1oc2ccc(C)cc2c1C
InChIInChI=1S/C18H21NO4/c1-11-7-8-15-13(10-11)12(2)16(23-15)17(20)19-9-5-4-6-14(19)18(21)22-3/h7-8,10,14H,4-6,9H2,1-3H3/t14-/m0/s1
InChIKeyVRWPTZKJJFEFFH-AWEZNQCLSA-N
XLogP3.22
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-N-methylpiperidine-2-carboxamide
CID 51078232
(3,5-dimethyl-1-benzofuran-2-yl)-[2-(3-hydroxypropyl)piperidin-1-yl]methanone
CID 45221687
methyl 1-(5-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylate
CID 61219649
(5-methoxy-3-methyl-1-benzofuran-2-yl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 8502430
(5-methoxy-3-methyl-1-benzofuran-2-yl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 8502431
methyl 1-(3-methylbenzoyl)piperidine-2-carboxylate
CID 51076028
(2R)-1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 78919943
N-cyclopentyl-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 16648842
ethyl (2S)-1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate
CID 26326730
ethyl (3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxylate
CID 42242316
methyl (2R)-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-2-carboxylate
CID 79833950
(3,5-dimethyl-1-benzofuran-2-yl)-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone
CID 70731536

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate (CID 26401420) is methyl (2S)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate is COC(=O)[C@@H]1CCCCN1C(=O)c1oc2ccc(C)cc2c1C.
What is the InChIKey of methyl (2S)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate?
The InChIKey is VRWPTZKJJFEFFH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21NO4/c1-11-7-8-15-13(10-11)12(2)16(23-15)17(20)19-9-5-4-6-14(19)18(21)22-3/h7-8,10,14H,4-6,9H2,1-3H3/t14-/m0/s1.
What are the key properties of methyl (2S)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate?
methyl (2S)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate is sourced from PubChem (CID 26401420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).