(3S)-1-[(4-ethylphenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide

C21H30N2O3 — CID 99982975

IUPAC(3S)-1-[(4-ethylphenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCc1ccc(CN2C[C@@H](C(=O)N(C)CC3CCOCC3)CC2=O)cc1
InChIInChI=1S/C21H30N2O3/c1-3-16-4-6-17(7-5-16)14-23-15-19(12-20(23)24)21(25)22(2)13-18-8-10-26-11-9-18/h4-7,18-19H,3,8-15H2,1-2H3/t19-/m0/s1
InChIKeyGZMMNNKGTAVDNX-IBGZPJMESA-N
MW358.48 g/mol
LogP2.48
Rot. Bonds6

About (3S)-1-[(4-ethylphenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide

(3S)-1-[(4-ethylphenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 99982975) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is (3S)-1-[(4-ethylphenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(4-ethylphenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID99982975
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name(3S)-1-[(4-ethylphenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCc1ccc(CN2C[C@@H](C(=O)N(C)CC3CCOCC3)CC2=O)cc1
InChIInChI=1S/C21H30N2O3/c1-3-16-4-6-17(7-5-16)14-23-15-19(12-20(23)24)21(25)22(2)13-18-8-10-26-11-9-18/h4-7,18-19H,3,8-15H2,1-2H3/t19-/m0/s1
InChIKeyGZMMNNKGTAVDNX-IBGZPJMESA-N
XLogP2.48
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-ethylphenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[(4-ethylphenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide (CID 99982975) is (3S)-1-[(4-ethylphenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(4-ethylphenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(4-ethylphenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide is CCc1ccc(CN2C[C@@H](C(=O)N(C)CC3CCOCC3)CC2=O)cc1.
What is the InChIKey of (3S)-1-[(4-ethylphenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is GZMMNNKGTAVDNX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H30N2O3/c1-3-16-4-6-17(7-5-16)14-23-15-19(12-20(23)24)21(25)22(2)13-18-8-10-26-11-9-18/h4-7,18-19H,3,8-15H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-1-[(4-ethylphenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-1-[(4-ethylphenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 358.48 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-ethylphenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 99982975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).