5-[[(2S,3R)-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid;dihydrochloride

C19H25Cl2N3O4 — CID 118088689

IUPAC5-[[(2S,3R)-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1cc2cc(NC(=O)[C@H]3NCC[C@H]3N3CCCCC3)ccc2o1
InChIInChI=1S/C19H23N3O4.2ClH/c23-18(17-14(6-7-20-17)22-8-2-1-3-9-22)21-13-4-5-15-12(10-13)11-16(26-15)19(24)25;;/h4-5,10-11,14,17,20H,1-3,6-9H2,(H,21,23)(H,24,25);2*1H/t14-,17+;;/m1../s1
InChIKeyNNYOEKIUITYPKT-YSEASCLGSA-N
MW430.33 g/mol
LogP3.13
Rot. Bonds4

About 5-[[(2S,3R)-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid;dihydrochloride

5-[[(2S,3R)-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid;dihydrochloride (PubChem CID 118088689) has the molecular formula C19H25Cl2N3O4 and a molecular weight of 430.33 g/mol. Its IUPAC name is 5-[[(2S,3R)-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name5-[[(2S,3R)-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid;dihydrochloride
PubChem CID118088689
Molecular FormulaC19H25Cl2N3O4
Molecular Weight430.33 g/mol
Exact Mass429.12
IUPAC Name5-[[(2S,3R)-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1cc2cc(NC(=O)[C@H]3NCC[C@H]3N3CCCCC3)ccc2o1
InChIInChI=1S/C19H23N3O4.2ClH/c23-18(17-14(6-7-20-17)22-8-2-1-3-9-22)21-13-4-5-15-12(10-13)11-16(26-15)19(24)25;;/h4-5,10-11,14,17,20H,1-3,6-9H2,(H,21,23)(H,24,25);2*1H/t14-,17+;;/m1../s1
InChIKeyNNYOEKIUITYPKT-YSEASCLGSA-N
XLogP3.13
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[[(2S,3R)-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid;dihydrochloride with MolForge

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Related Compounds

5-(cyclobutanecarbonylamino)-1-benzofuran-2-carboxylic acid
CID 120690709
ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 130409953
(2S)-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-piperidin-1-ylpyrrolidine-2-carboxamide
CID 140681320
5-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]-1-benzofuran-2-carboxylic acid
CID 120690794
5-[(2-carboxy-1-benzofuran-5-yl)carbamoylamino]-1-benzofuran-2-carboxylic acid
CID 71013533
1,3-diethoxypropan-2-yl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate;hydrochloride
CID 118088905
[(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118090036
3-(2-methoxyethoxy)propyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118089212
5-[(2-cyclopentyloxyacetyl)amino]-1-benzofuran-2-carboxylic acid
CID 120690697
5-[(2-ethoxycyclopropanecarbonyl)amino]-1-benzofuran-2-carboxylic acid
CID 120690724
5-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-1-benzofuran-2-carboxylic acid
CID 129467811
5-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]-1-benzofuran-2-carboxylic acid
CID 120690723

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3R)-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid;dihydrochloride?
The IUPAC name of 5-[[(2S,3R)-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid;dihydrochloride (CID 118088689) is 5-[[(2S,3R)-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid;dihydrochloride.
What is the SMILES notation for 5-[[(2S,3R)-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid;dihydrochloride?
The canonical SMILES for 5-[[(2S,3R)-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid;dihydrochloride is Cl.Cl.O=C(O)c1cc2cc(NC(=O)[C@H]3NCC[C@H]3N3CCCCC3)ccc2o1.
What is the InChIKey of 5-[[(2S,3R)-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid;dihydrochloride?
The InChIKey is NNYOEKIUITYPKT-YSEASCLGSA-N. The full InChI is InChI=1S/C19H23N3O4.2ClH/c23-18(17-14(6-7-20-17)22-8-2-1-3-9-22)21-13-4-5-15-12(10-13)11-16(26-15)19(24)25;;/h4-5,10-11,14,17,20H,1-3,6-9H2,(H,21,23)(H,24,25);2*1H/t14-,17+;;/m1../s1.
What are the key properties of 5-[[(2S,3R)-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid;dihydrochloride?
5-[[(2S,3R)-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid;dihydrochloride has a molecular weight of 430.33 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3R)-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 118088689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).