2-[[(4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid;hydrochloride

C17H25ClN2O4 — CID 129008187

IUPAC2-[[(4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid;hydrochloride
SMILESCN(CC(=O)O)C1CN(CCc2ccc3c(c2)CCO3)C[C@H]1O.Cl
InChIInChI=1S/C17H24N2O4.ClH/c1-18(11-17(21)22)14-9-19(10-15(14)20)6-4-12-2-3-16-13(8-12)5-7-23-16;/h2-3,8,14-15,20H,4-7,9-11H2,1H3,(H,21,22);1H/t14?,15-;/m1./s1
InChIKeyCFHRSYIYRIMSLC-NUNOUFIPSA-N
MW356.85 g/mol
LogP0.65
Rot. Bonds6

About 2-[[(4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid;hydrochloride

2-[[(4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid;hydrochloride (PubChem CID 129008187) has the molecular formula C17H25ClN2O4 and a molecular weight of 356.85 g/mol. Its IUPAC name is 2-[[(4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[(4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid;hydrochloride
PubChem CID129008187
Molecular FormulaC17H25ClN2O4
Molecular Weight356.85 g/mol
Exact Mass356.15
IUPAC Name2-[[(4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid;hydrochloride
SMILESCN(CC(=O)O)C1CN(CCc2ccc3c(c2)CCO3)C[C@H]1O.Cl
InChIInChI=1S/C17H24N2O4.ClH/c1-18(11-17(21)22)14-9-19(10-15(14)20)6-4-12-2-3-16-13(8-12)5-7-23-16;/h2-3,8,14-15,20H,4-7,9-11H2,1H3,(H,21,22);1H/t14?,15-;/m1./s1
InChIKeyCFHRSYIYRIMSLC-NUNOUFIPSA-N
XLogP0.65
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-ol
CID 46220656
1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperazin-1-yl]ethanone
CID 163350132
4-chloro-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidine
CID 65445385
N-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-3-yl]acetamide
CID 171130329
1-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]azetidin-3-yl]pyrazole-4-carboxamide
CID 126901064
[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915626
2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid
CID 119906302
N-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-3-yl]-N-methylmorpholine-4-carboxamide
CID 172892101
3-cyclopropyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidine
CID 154807715
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-phenylpyrrolidine
CID 173048470
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-propylamino]acetic acid
CID 122071314
methyl (2S,4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidine-2-carboxylate
CID 124505777

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid;hydrochloride?
The IUPAC name of 2-[[(4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid;hydrochloride (CID 129008187) is 2-[[(4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[(4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[(4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid;hydrochloride is CN(CC(=O)O)C1CN(CCc2ccc3c(c2)CCO3)C[C@H]1O.Cl.
What is the InChIKey of 2-[[(4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid;hydrochloride?
The InChIKey is CFHRSYIYRIMSLC-NUNOUFIPSA-N. The full InChI is InChI=1S/C17H24N2O4.ClH/c1-18(11-17(21)22)14-9-19(10-15(14)20)6-4-12-2-3-16-13(8-12)5-7-23-16;/h2-3,8,14-15,20H,4-7,9-11H2,1H3,(H,21,22);1H/t14?,15-;/m1./s1.
What are the key properties of 2-[[(4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid;hydrochloride?
2-[[(4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid;hydrochloride has a molecular weight of 356.85 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid;hydrochloride is sourced from PubChem (CID 129008187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).