1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid

C16H20ClNO3 — CID 83064518

IUPAC1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1CC1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C16H20ClNO3/c1-2-16(15(19)20)6-3-7-18(16)10-13-9-11-8-12(17)4-5-14(11)21-13/h4-5,8,13H,2-3,6-7,9-10H2,1H3,(H,19,20)
InChIKeyXBKUWSFXLFNIHD-UHFFFAOYSA-N
MW309.79 g/mol
LogP2.97
Rot. Bonds4

About 1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid

1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83064518) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83064518
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1CC1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C16H20ClNO3/c1-2-16(15(19)20)6-3-7-18(16)10-13-9-11-8-12(17)4-5-14(11)21-13/h4-5,8,13H,2-3,6-7,9-10H2,1H3,(H,19,20)
InChIKeyXBKUWSFXLFNIHD-UHFFFAOYSA-N
XLogP2.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

3-amino-1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 107324560
1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpiperidine-2-carboxylic acid
CID 107072356
1-[(2-bromo-4-chlorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83079591
1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ol
CID 66361048
1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,2-dimethylpiperazine
CID 66361033
1-benzyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83070927
1-[1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-yl]ethanamine
CID 66360453
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methylbutanoic acid
CID 66361012
[(2S)-1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidin-2-yl]methanol
CID 79036064
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylamino]acetic acid
CID 66362741
(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid
CID 104876369
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83064368

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid (CID 83064518) is 1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1CC1Cc2cc(Cl)ccc2O1.
What is the InChIKey of 1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is XBKUWSFXLFNIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-2-16(15(19)20)6-3-7-18(16)10-13-9-11-8-12(17)4-5-14(11)21-13/h4-5,8,13H,2-3,6-7,9-10H2,1H3,(H,19,20).
What are the key properties of 1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 309.79 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83064518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).