2-[2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]ethyl]-1-benzofuran-6-carboxylic acid

C17H20N2O5 — CID 167772979

IUPAC2-[2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]ethyl]-1-benzofuran-6-carboxylic acid
SMILESCO[C@H]1CCN(C(=O)NCCc2cc3ccc(C(=O)O)cc3o2)C1
InChIInChI=1S/C17H20N2O5/c1-23-14-5-7-19(10-14)17(22)18-6-4-13-8-11-2-3-12(16(20)21)9-15(11)24-13/h2-3,8-9,14H,4-7,10H2,1H3,(H,18,22)(H,20,21)/t14-/m0/s1
InChIKeyIQLKVHIBABDRKW-AWEZNQCLSA-N
MW332.36 g/mol
LogP2.10
Rot. Bonds5

About 2-[2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]ethyl]-1-benzofuran-6-carboxylic acid

2-[2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]ethyl]-1-benzofuran-6-carboxylic acid (PubChem CID 167772979) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-[2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]ethyl]-1-benzofuran-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]ethyl]-1-benzofuran-6-carboxylic acid
PubChem CID167772979
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name2-[2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]ethyl]-1-benzofuran-6-carboxylic acid
SMILESCO[C@H]1CCN(C(=O)NCCc2cc3ccc(C(=O)O)cc3o2)C1
InChIInChI=1S/C17H20N2O5/c1-23-14-5-7-19(10-14)17(22)18-6-4-13-8-11-2-3-12(16(20)21)9-15(11)24-13/h2-3,8-9,14H,4-7,10H2,1H3,(H,18,22)(H,20,21)/t14-/m0/s1
InChIKeyIQLKVHIBABDRKW-AWEZNQCLSA-N
XLogP2.10
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1-benzofuran-2-yl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 122003126
N-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 154758945
N-benzyl-3-methoxypyrrolidine-1-carboxamide
CID 107653241
(3S,4S)-1-[2-(1-benzofuran-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122003135
N-[2-(1-benzofuran-2-yl)ethyl]-4-(6-methoxypyrimidin-4-yl)piperazine-1-carboxamide
CID 126785553
(3S)-N-[2-(1-hydroxycyclobutyl)ethyl]-3-methoxypyrrolidine-1-carboxamide
CID 146088458
3-(2,6-dimethylpyrimidin-4-yl)oxy-N-(2-phenylethyl)pyrrolidine-1-carboxamide
CID 126854667
4-[2-[(3-methoxypyrrolidine-1-carbonyl)amino]ethyl]-5-methylhexanoic acid
CID 103536320
(3R)-3-methoxy-N-methylpyrrolidine-1-carboxamide
CID 130636410
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methoxypiperidine-1-carboxamide
CID 121497141
4-[(4-methoxypiperidine-1-carbonyl)amino]benzoic acid
CID 61199921
4-[(3-methoxypiperidine-1-carbonyl)amino]benzoic acid
CID 102962894

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]ethyl]-1-benzofuran-6-carboxylic acid?
The IUPAC name of 2-[2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]ethyl]-1-benzofuran-6-carboxylic acid (CID 167772979) is 2-[2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]ethyl]-1-benzofuran-6-carboxylic acid.
What is the SMILES notation for 2-[2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]ethyl]-1-benzofuran-6-carboxylic acid?
The canonical SMILES for 2-[2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]ethyl]-1-benzofuran-6-carboxylic acid is CO[C@H]1CCN(C(=O)NCCc2cc3ccc(C(=O)O)cc3o2)C1.
What is the InChIKey of 2-[2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]ethyl]-1-benzofuran-6-carboxylic acid?
The InChIKey is IQLKVHIBABDRKW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-23-14-5-7-19(10-14)17(22)18-6-4-13-8-11-2-3-12(16(20)21)9-15(11)24-13/h2-3,8-9,14H,4-7,10H2,1H3,(H,18,22)(H,20,21)/t14-/m0/s1.
What are the key properties of 2-[2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]ethyl]-1-benzofuran-6-carboxylic acid?
2-[2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]ethyl]-1-benzofuran-6-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]ethyl]-1-benzofuran-6-carboxylic acid is sourced from PubChem (CID 167772979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).