N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide

C22H33N3O3 — CID 120891357

IUPACN-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
SMILESCOCC1(CNC(=O)C2CCN(c3ccc(C(C)C)cc3)C2=O)CCNCC1
InChIInChI=1S/C22H33N3O3/c1-16(2)17-4-6-18(7-5-17)25-13-8-19(21(25)27)20(26)24-14-22(15-28-3)9-11-23-12-10-22/h4-7,16,19,23H,8-15H2,1-3H3,(H,24,26)
InChIKeyAHKDFBNBGXKRMH-UHFFFAOYSA-N
MW387.52 g/mol
LogP2.30
Rot. Bonds7

About N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide

N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide (PubChem CID 120891357) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
PubChem CID120891357
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC NameN-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
SMILESCOCC1(CNC(=O)C2CCN(c3ccc(C(C)C)cc3)C2=O)CCNCC1
InChIInChI=1S/C22H33N3O3/c1-16(2)17-4-6-18(7-5-17)25-13-8-19(21(25)27)20(26)24-14-22(15-28-3)9-11-23-12-10-22/h4-7,16,19,23H,8-15H2,1-3H3,(H,24,26)
InChIKeyAHKDFBNBGXKRMH-UHFFFAOYSA-N
XLogP2.30
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide (CID 120891357) is N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide is COCC1(CNC(=O)C2CCN(c3ccc(C(C)C)cc3)C2=O)CCNCC1.
What is the InChIKey of N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is AHKDFBNBGXKRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-16(2)17-4-6-18(7-5-17)25-13-8-19(21(25)27)20(26)24-14-22(15-28-3)9-11-23-12-10-22/h4-7,16,19,23H,8-15H2,1-3H3,(H,24,26).
What are the key properties of N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 387.52 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120891357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).