(2R)-2-(1-benzofuran-2-yl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid

C17H21NO4 — CID 97211083

IUPAC(2R)-2-(1-benzofuran-2-yl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid
SMILESCN(CC1CCOCC1)[C@@H](C(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C17H21NO4/c1-18(11-12-6-8-21-9-7-12)16(17(19)20)15-10-13-4-2-3-5-14(13)22-15/h2-5,10,12,16H,6-9,11H2,1H3,(H,19,20)/t16-/m1/s1
InChIKeyFXMVVDKVCGRUNV-MRXNPFEDSA-N
MW303.36 g/mol
LogP2.92
Rot. Bonds5

About (2R)-2-(1-benzofuran-2-yl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid

(2R)-2-(1-benzofuran-2-yl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid (PubChem CID 97211083) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (2R)-2-(1-benzofuran-2-yl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name(2R)-2-(1-benzofuran-2-yl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid
PubChem CID97211083
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(2R)-2-(1-benzofuran-2-yl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid
SMILESCN(CC1CCOCC1)[C@@H](C(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C17H21NO4/c1-18(11-12-6-8-21-9-7-12)16(17(19)20)15-10-13-4-2-3-5-14(13)22-15/h2-5,10,12,16H,6-9,11H2,1H3,(H,19,20)/t16-/m1/s1
InChIKeyFXMVVDKVCGRUNV-MRXNPFEDSA-N
XLogP2.92
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-benzofuran-2-yl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid?
The IUPAC name of (2R)-2-(1-benzofuran-2-yl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid (CID 97211083) is (2R)-2-(1-benzofuran-2-yl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid.
What is the SMILES notation for (2R)-2-(1-benzofuran-2-yl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid?
The canonical SMILES for (2R)-2-(1-benzofuran-2-yl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid is CN(CC1CCOCC1)[C@@H](C(=O)O)c1cc2ccccc2o1.
What is the InChIKey of (2R)-2-(1-benzofuran-2-yl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid?
The InChIKey is FXMVVDKVCGRUNV-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H21NO4/c1-18(11-12-6-8-21-9-7-12)16(17(19)20)15-10-13-4-2-3-5-14(13)22-15/h2-5,10,12,16H,6-9,11H2,1H3,(H,19,20)/t16-/m1/s1.
What are the key properties of (2R)-2-(1-benzofuran-2-yl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid?
(2R)-2-(1-benzofuran-2-yl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid has a molecular weight of 303.36 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-benzofuran-2-yl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid is sourced from PubChem (CID 97211083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).