N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide

C19H28N2O4 — CID 90795689

IUPACN-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide
SMILESCCC(C)[C@H](NC(=O)c1ccccc1OC)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C19H28N2O4/c1-4-13(2)17(19(24)21-11-7-8-14(21)12-22)20-18(23)15-9-5-6-10-16(15)25-3/h5-6,9-10,13-14,17,22H,4,7-8,11-12H2,1-3H3,(H,20,23)/t13?,14-,17-/m0/s1
InChIKeyWHVTUYQWBJATKR-HUUYTVAOSA-N
MW348.44 g/mol
LogP1.82
Rot. Bonds7

About N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide

N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide (PubChem CID 90795689) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide
PubChem CID90795689
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC NameN-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide
SMILESCCC(C)[C@H](NC(=O)c1ccccc1OC)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C19H28N2O4/c1-4-13(2)17(19(24)21-11-7-8-14(21)12-22)20-18(23)15-9-5-6-10-16(15)25-3/h5-6,9-10,13-14,17,22H,4,7-8,11-12H2,1-3H3,(H,20,23)/t13?,14-,17-/m0/s1
InChIKeyWHVTUYQWBJATKR-HUUYTVAOSA-N
XLogP1.82
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[[(2S)-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59730935
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-phenylpentan-1-one
CID 61410735
N-butan-2-yl-2-methoxybenzamide
CID 3117660
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 79027800
(2S)-2-(hydroxymethyl)-N-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]pyrrolidine-1-carboxamide
CID 111631491
N-[1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 66260521
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 28706937
(2S)-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 59730844
N-[(2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,2-diphenylacetamide
CID 96564974
2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 47416436
2-methoxy-N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide;hydrochloride
CID 119394766
4-[[(2S)-1-(2-methoxybenzoyl)pyrrolidin-2-yl]methoxy]-N-propan-2-ylbenzamide
CID 92900623

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide (CID 90795689) is N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide is CCC(C)[C@H](NC(=O)c1ccccc1OC)C(=O)N1CCC[C@H]1CO.
What is the InChIKey of N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide?
The InChIKey is WHVTUYQWBJATKR-HUUYTVAOSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-4-13(2)17(19(24)21-11-7-8-14(21)12-22)20-18(23)15-9-5-6-10-16(15)25-3/h5-6,9-10,13-14,17,22H,4,7-8,11-12H2,1-3H3,(H,20,23)/t13?,14-,17-/m0/s1.
What are the key properties of N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide?
N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide has a molecular weight of 348.44 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 90795689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).