(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid

C16H17NO5 — CID 99639026

IUPAC(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid
SMILESCOc1cccc2cc(C(=O)N3CCC[C@H](C(=O)O)C3)oc12
InChIInChI=1S/C16H17NO5/c1-21-12-6-2-4-10-8-13(22-14(10)12)15(18)17-7-3-5-11(9-17)16(19)20/h2,4,6,8,11H,3,5,7,9H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyJCXOSURWJQZKGJ-NSHDSACASA-N
MW303.31 g/mol
LogP2.38
Rot. Bonds3

About (3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid

(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid (PubChem CID 99639026) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is (3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid
PubChem CID99639026
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid
SMILESCOc1cccc2cc(C(=O)N3CCC[C@H](C(=O)O)C3)oc12
InChIInChI=1S/C16H17NO5/c1-21-12-6-2-4-10-8-13(22-14(10)12)15(18)17-7-3-5-11(9-17)16(19)20/h2,4,6,8,11H,3,5,7,9H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyJCXOSURWJQZKGJ-NSHDSACASA-N
XLogP2.38
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7-methoxy-1-benzofuran-2-yl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 95616208
(7-methoxy-1-benzofuran-2-yl)-(3-pyrrolidin-1-ylazetidin-1-yl)methanone
CID 134160907
[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 126892491
[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 122243567
[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 122260175
(7-methoxy-1-benzofuran-2-yl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 121091409
1-(2-fluoro-6-methoxybenzoyl)piperidine-3-carboxylic acid
CID 65432629
1-(2-hydroxy-3-methoxybenzoyl)piperidine-3-carboxylic acid
CID 24705711
1-[1-(7-methoxy-1-benzofuran-2-yl)ethenyl]pyrrolidine
CID 21258113
(3R)-1-[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]piperidine-3-carboxylic acid
CID 125415613
(2,3-dichlorophenyl)-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]methanone
CID 78892364
3-(azocane-1-carbonyl)-8-methoxychromen-2-one
CID 6471057

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid (CID 99639026) is (3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid is COc1cccc2cc(C(=O)N3CCC[C@H](C(=O)O)C3)oc12.
What is the InChIKey of (3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is JCXOSURWJQZKGJ-NSHDSACASA-N. The full InChI is InChI=1S/C16H17NO5/c1-21-12-6-2-4-10-8-13(22-14(10)12)15(18)17-7-3-5-11(9-17)16(19)20/h2,4,6,8,11H,3,5,7,9H2,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid?
(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 303.31 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 99639026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).