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

C16H17NO4 — CID 78919420

IUPACmethyl (3S)-1-(1-benzofuran-2-carbonyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)c2cc3ccccc3o2)C1
InChIInChI=1S/C16H17NO4/c1-20-16(19)12-6-4-8-17(10-12)15(18)14-9-11-5-2-3-7-13(11)21-14/h2-3,5,7,9,12H,4,6,8,10H2,1H3/t12-/m0/s1
InChIKeyJPSHMUGXCGSVBU-LBPRGKRZSA-N
MW287.31 g/mol
LogP2.46
Rot. Bonds2

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

methyl (3S)-1-(1-benzofuran-2-carbonyl)piperidine-3-carboxylate (PubChem CID 78919420) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is methyl (3S)-1-(1-benzofuran-2-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(1-benzofuran-2-carbonyl)piperidine-3-carboxylate
PubChem CID78919420
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Namemethyl (3S)-1-(1-benzofuran-2-carbonyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)c2cc3ccccc3o2)C1
InChIInChI=1S/C16H17NO4/c1-20-16(19)12-6-4-8-17(10-12)15(18)14-9-11-5-2-3-7-13(11)21-14/h2-3,5,7,9,12H,4,6,8,10H2,1H3/t12-/m0/s1
InChIKeyJPSHMUGXCGSVBU-LBPRGKRZSA-N
XLogP2.46
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzofuran-2-yl-(3-bromopiperidin-1-yl)methanone
CID 80660959
1-benzofuran-2-yl-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 56818112
1-benzofuran-2-yl-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone
CID 42532487
methyl (3S)-1-(5-chlorofuran-2-carbonyl)piperidine-3-carboxylate
CID 78919544
1-benzofuran-2-yl-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122257854
methyl (3S)-1-(1-benzothiophene-2-carbonyl)piperidine-3-carboxylate
CID 78919503
1-benzofuran-2-yl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63263992
(3-aminopyrrolidin-1-yl)-(1-benzofuran-2-yl)methanone;hydrochloride
CID 119482537
methyl 1-(3-hydroxybenzoyl)piperidine-3-carboxylate
CID 110465861
1-benzofuran-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248546
tert-butyl N-[(1S)-1-[(3S)-1-(1-benzofuran-2-carbonyl)piperidin-3-yl]ethyl]carbamate
CID 97019216
methyl 1-[2-(1-benzofuran-2-carbonyloxy)acetyl]piperidine-4-carboxylate
CID 7193669

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(1-benzofuran-2-carbonyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(1-benzofuran-2-carbonyl)piperidine-3-carboxylate (CID 78919420) is methyl (3S)-1-(1-benzofuran-2-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(1-benzofuran-2-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(1-benzofuran-2-carbonyl)piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(C(=O)c2cc3ccccc3o2)C1.
What is the InChIKey of methyl (3S)-1-(1-benzofuran-2-carbonyl)piperidine-3-carboxylate?
The InChIKey is JPSHMUGXCGSVBU-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17NO4/c1-20-16(19)12-6-4-8-17(10-12)15(18)14-9-11-5-2-3-7-13(11)21-14/h2-3,5,7,9,12H,4,6,8,10H2,1H3/t12-/m0/s1.
What are the key properties of methyl (3S)-1-(1-benzofuran-2-carbonyl)piperidine-3-carboxylate?
methyl (3S)-1-(1-benzofuran-2-carbonyl)piperidine-3-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(1-benzofuran-2-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 78919420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).