(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide

C21H25NO4 — CID 23874911

IUPAC(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESC#CCNC(=O)C1=C[C@@H](C2CCC2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C21H25NO4/c1-2-10-22-21(24)19-11-18(17-4-3-5-17)12-20(26-19)25-14-16-8-6-15(13-23)7-9-16/h1,6-9,11,17-18,20,23H,3-5,10,12-14H2,(H,22,24)/t18-,20+/m1/s1
InChIKeyHGFIEDMGRYVNOH-QUCCMNQESA-N
MW355.43 g/mol
LogP2.49
Rot. Bonds7

About (2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23874911) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23874911
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESC#CCNC(=O)C1=C[C@@H](C2CCC2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C21H25NO4/c1-2-10-22-21(24)19-11-18(17-4-3-5-17)12-20(26-19)25-14-16-8-6-15(13-23)7-9-16/h1,6-9,11,17-18,20,23H,3-5,10,12-14H2,(H,22,24)/t18-,20+/m1/s1
InChIKeyHGFIEDMGRYVNOH-QUCCMNQESA-N
XLogP2.49
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide (CID 23874911) is (2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide is C#CCNC(=O)C1=C[C@@H](C2CCC2)C[C@@H](OCc2ccc(CO)cc2)O1.
What is the InChIKey of (2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is HGFIEDMGRYVNOH-QUCCMNQESA-N. The full InChI is InChI=1S/C21H25NO4/c1-2-10-22-21(24)19-11-18(17-4-3-5-17)12-20(26-19)25-14-16-8-6-15(13-23)7-9-16/h1,6-9,11,17-18,20,23H,3-5,10,12-14H2,(H,22,24)/t18-,20+/m1/s1.
What are the key properties of (2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 355.43 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23874911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).