(2S,4R)-1-(1-butanoylpiperidin-4-yl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

C22H33N3O4 — CID 110197258

IUPAC(2S,4R)-1-(1-butanoylpiperidin-4-yl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCCCC(=O)N1CCC(N2C[C@H](O)C[C@H]2C(=O)NCc2cccc(OC)c2)CC1
InChIInChI=1S/C22H33N3O4/c1-3-5-21(27)24-10-8-17(9-11-24)25-15-18(26)13-20(25)22(28)23-14-16-6-4-7-19(12-16)29-2/h4,6-7,12,17-18,20,26H,3,5,8-11,13-15H2,1-2H3,(H,23,28)/t18-,20+/m1/s1
InChIKeyNCBORVYVAIKDJJ-QUCCMNQESA-N
MW403.52 g/mol
LogP1.54
Rot. Bonds7

About (2S,4R)-1-(1-butanoylpiperidin-4-yl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-(1-butanoylpiperidin-4-yl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 110197258) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is (2S,4R)-1-(1-butanoylpiperidin-4-yl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(1-butanoylpiperidin-4-yl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID110197258
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name(2S,4R)-1-(1-butanoylpiperidin-4-yl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCCCC(=O)N1CCC(N2C[C@H](O)C[C@H]2C(=O)NCc2cccc(OC)c2)CC1
InChIInChI=1S/C22H33N3O4/c1-3-5-21(27)24-10-8-17(9-11-24)25-15-18(26)13-20(25)22(28)23-14-16-6-4-7-19(12-16)29-2/h4,6-7,12,17-18,20,26H,3,5,8-11,13-15H2,1-2H3,(H,23,28)/t18-,20+/m1/s1
InChIKeyNCBORVYVAIKDJJ-QUCCMNQESA-N
XLogP1.54
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]pyrrolidine-2-carboxamide
CID 110197432
1-butanoyl-N-[2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 113004717
(2S,4R)-4-hydroxy-1-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 155881066
(4R)-N-[(3-methoxyphenyl)methyl]-3-pentanoyl-1,3-thiazolidine-4-carboxamide
CID 95737503
(2S,4R)-N-(2,4-dimethylphenyl)-4-hydroxy-1-[1-(3-methoxybenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 110197341
1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796689
N-[(3-methoxyphenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 70985796
(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(3-methoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 126466938
(2S,4R)-1-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 155880750
1-[2-(adamantane-1-carbonylamino)acetyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 86768111
1-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 110721211
N-[(3-methoxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxamide
CID 53057818

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(1-butanoylpiperidin-4-yl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(1-butanoylpiperidin-4-yl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 110197258) is (2S,4R)-1-(1-butanoylpiperidin-4-yl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(1-butanoylpiperidin-4-yl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(1-butanoylpiperidin-4-yl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is CCCC(=O)N1CCC(N2C[C@H](O)C[C@H]2C(=O)NCc2cccc(OC)c2)CC1.
What is the InChIKey of (2S,4R)-1-(1-butanoylpiperidin-4-yl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is NCBORVYVAIKDJJ-QUCCMNQESA-N. The full InChI is InChI=1S/C22H33N3O4/c1-3-5-21(27)24-10-8-17(9-11-24)25-15-18(26)13-20(25)22(28)23-14-16-6-4-7-19(12-16)29-2/h4,6-7,12,17-18,20,26H,3,5,8-11,13-15H2,1-2H3,(H,23,28)/t18-,20+/m1/s1.
What are the key properties of (2S,4R)-1-(1-butanoylpiperidin-4-yl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-(1-butanoylpiperidin-4-yl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 403.52 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(1-butanoylpiperidin-4-yl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 110197258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).