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

C16H20ClNO3 — CID 107072356

IUPAC1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(CC2Cc3cc(Cl)ccc3O2)C1C(=O)O
InChIInChI=1S/C16H20ClNO3/c1-10-3-2-6-18(15(10)16(19)20)9-13-8-11-7-12(17)4-5-14(11)21-13/h4-5,7,10,13,15H,2-3,6,8-9H2,1H3,(H,19,20)
InChIKeyUTNNYYILCUOTEZ-UHFFFAOYSA-N
MW309.79 g/mol
LogP2.83
Rot. Bonds3

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

1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpiperidine-2-carboxylic acid (PubChem CID 107072356) 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]-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpiperidine-2-carboxylic acid
PubChem CID107072356
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(CC2Cc3cc(Cl)ccc3O2)C1C(=O)O
InChIInChI=1S/C16H20ClNO3/c1-10-3-2-6-18(15(10)16(19)20)9-13-8-11-7-12(17)4-5-14(11)21-13/h4-5,7,10,13,15H,2-3,6,8-9H2,1H3,(H,19,20)
InChIKeyUTNNYYILCUOTEZ-UHFFFAOYSA-N
XLogP2.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785203
[(2S)-1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidin-2-yl]methanol
CID 79036064
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-ethylpyrrolidine-2-carboxylic acid
CID 83064518
(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid
CID 104876369
3-amino-1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 107324560
[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 40566108
1-[1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-yl]ethanamine
CID 66360453
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(2-methylcyclopentyl)methanamine
CID 107418275
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methylbutanoic acid
CID 66361012
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylamino]acetic acid
CID 66362741
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 66393175

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpiperidine-2-carboxylic acid (CID 107072356) is 1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpiperidine-2-carboxylic acid is CC1CCCN(CC2Cc3cc(Cl)ccc3O2)C1C(=O)O.
What is the InChIKey of 1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpiperidine-2-carboxylic acid?
The InChIKey is UTNNYYILCUOTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-10-3-2-6-18(15(10)16(19)20)9-13-8-11-7-12(17)4-5-14(11)21-13/h4-5,7,10,13,15H,2-3,6,8-9H2,1H3,(H,19,20).
What are the key properties of 1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpiperidine-2-carboxylic acid?
1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpiperidine-2-carboxylic acid has a molecular weight of 309.79 g/mol, XLogP of 2.83, 3 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]-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107072356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).