(2S)-2-(hydroxymethyl)-N-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]pyrrolidine-1-carboxamide

C18H28N2O3 — CID 111631491

IUPAC(2S)-2-(hydroxymethyl)-N-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]pyrrolidine-1-carboxamide
SMILESCOc1ccccc1CC(NC(=O)N1CCC[C@H]1CO)C(C)C
InChIInChI=1S/C18H28N2O3/c1-13(2)16(11-14-7-4-5-9-17(14)23-3)19-18(22)20-10-6-8-15(20)12-21/h4-5,7,9,13,15-16,21H,6,8,10-12H2,1-3H3,(H,19,22)/t15-,16?/m0/s1
InChIKeyWETSDKCMYFXTDX-VYRBHSGPSA-N
MW320.43 g/mol
LogP2.43
Rot. Bonds6

About (2S)-2-(hydroxymethyl)-N-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]pyrrolidine-1-carboxamide

(2S)-2-(hydroxymethyl)-N-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]pyrrolidine-1-carboxamide (PubChem CID 111631491) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is (2S)-2-(hydroxymethyl)-N-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(hydroxymethyl)-N-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]pyrrolidine-1-carboxamide
PubChem CID111631491
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name(2S)-2-(hydroxymethyl)-N-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]pyrrolidine-1-carboxamide
SMILESCOc1ccccc1CC(NC(=O)N1CCC[C@H]1CO)C(C)C
InChIInChI=1S/C18H28N2O3/c1-13(2)16(11-14-7-4-5-9-17(14)23-3)19-18(22)20-10-6-8-15(20)12-21/h4-5,7,9,13,15-16,21H,6,8,10-12H2,1-3H3,(H,19,22)/t15-,16?/m0/s1
InChIKeyWETSDKCMYFXTDX-VYRBHSGPSA-N
XLogP2.43
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[1-(2-methoxyphenyl)-3-methylbutan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122004989
N-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]morpholine-4-carboxamide
CID 71864458
N-[(2S)-1-(2-methoxyphenyl)-3-methylbutan-2-yl]morpholine-4-carboxamide
CID 96525041
2-[(2-methoxyphenyl)methyl]-N-[1-(3-methoxyphenyl)propan-2-yl]pyrrolidine-1-carboxamide
CID 86943343
N-(2,2-dimethyl-1-phenylpropyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111427938
2-(hydroxymethyl)-N-(3-methylbutan-2-yl)pyrrolidine-1-carboxamide
CID 111427710
N-[1-(2-chlorophenyl)-2-methylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111428345
4-(2-methoxyphenyl)-3-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119648867
N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide
CID 90795689
2-(hydroxymethyl)-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 60582022
N-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]-2-(methylamino)acetamide;hydrochloride
CID 119813108
N-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119813101

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hydroxymethyl)-N-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-(hydroxymethyl)-N-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]pyrrolidine-1-carboxamide (CID 111631491) is (2S)-2-(hydroxymethyl)-N-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-(hydroxymethyl)-N-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-(hydroxymethyl)-N-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]pyrrolidine-1-carboxamide is COc1ccccc1CC(NC(=O)N1CCC[C@H]1CO)C(C)C.
What is the InChIKey of (2S)-2-(hydroxymethyl)-N-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]pyrrolidine-1-carboxamide?
The InChIKey is WETSDKCMYFXTDX-VYRBHSGPSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-13(2)16(11-14-7-4-5-9-17(14)23-3)19-18(22)20-10-6-8-15(20)12-21/h4-5,7,9,13,15-16,21H,6,8,10-12H2,1-3H3,(H,19,22)/t15-,16?/m0/s1.
What are the key properties of (2S)-2-(hydroxymethyl)-N-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]pyrrolidine-1-carboxamide?
(2S)-2-(hydroxymethyl)-N-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 320.43 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hydroxymethyl)-N-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 111631491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).