(2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide

C22H26N2O3 — CID 23567127

IUPAC(2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCN(C(=O)[C@@H]1Cc2ccccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C22H26N2O3/c1-23(22(26)21-13-17-9-5-6-10-20(17)27-21)19(16-7-3-2-4-8-16)15-24-12-11-18(25)14-24/h2-10,18-19,21,25H,11-15H2,1H3/t18-,19+,21-/m0/s1
InChIKeyPWERZIHXAWNERU-ZVDOUQERSA-N
MW366.46 g/mol
LogP2.26
Rot. Bonds5

About (2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide

(2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 23567127) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID23567127
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCN(C(=O)[C@@H]1Cc2ccccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C22H26N2O3/c1-23(22(26)21-13-17-9-5-6-10-20(17)27-21)19(16-7-3-2-4-8-16)15-24-12-11-18(25)14-24/h2-10,18-19,21,25H,11-15H2,1H3/t18-,19+,21-/m0/s1
InChIKeyPWERZIHXAWNERU-ZVDOUQERSA-N
XLogP2.26
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide (CID 23567127) is (2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide is CN(C(=O)[C@@H]1Cc2ccccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.
What is the InChIKey of (2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is PWERZIHXAWNERU-ZVDOUQERSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-23(22(26)21-13-17-9-5-6-10-20(17)27-21)19(16-7-3-2-4-8-16)15-24-12-11-18(25)14-24/h2-10,18-19,21,25H,11-15H2,1H3/t18-,19+,21-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide?
(2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 366.46 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 23567127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).