(5-ethyl-1H-pyrrol-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone

C14H22N2O2 — CID 70734422

IUPAC(5-ethyl-1H-pyrrol-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone
SMILESCCc1ccc(C(=O)N2CC[C@](C)(O)[C@H](C)C2)[nH]1
InChIInChI=1S/C14H22N2O2/c1-4-11-5-6-12(15-11)13(17)16-8-7-14(3,18)10(2)9-16/h5-6,10,15,18H,4,7-9H2,1-3H3/t10-,14+/m1/s1
InChIKeyXKABBJYLSOUHHL-YGRLFVJLSA-N
MW250.34 g/mol
LogP1.81
Rot. Bonds2

About (5-ethyl-1H-pyrrol-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone

(5-ethyl-1H-pyrrol-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone (PubChem CID 70734422) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is (5-ethyl-1H-pyrrol-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-ethyl-1H-pyrrol-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone
PubChem CID70734422
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name(5-ethyl-1H-pyrrol-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone
SMILESCCc1ccc(C(=O)N2CC[C@](C)(O)[C@H](C)C2)[nH]1
InChIInChI=1S/C14H22N2O2/c1-4-11-5-6-12(15-11)13(17)16-8-7-14(3,18)10(2)9-16/h5-6,10,15,18H,4,7-9H2,1-3H3/t10-,14+/m1/s1
InChIKeyXKABBJYLSOUHHL-YGRLFVJLSA-N
XLogP1.81
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (5-ethyl-1H-pyrrol-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone with MolForge

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Related Compounds

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(2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-[(5-methyl-1H-pyrrol-2-yl)formamido]butanamide
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[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(1H-indol-2-yl)methanone
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N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide
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CID 44127066
5-(2-aminophenyl)-N-butyl-1H-pyrrole-2-carboxamide
CID 44127383
US10183009, Example 85
CID 138375358
N-[(2S)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide
CID 44450766
7-(2,2-dimethylpropyl)-2-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-2,7-diazaspiro[4.5]decane
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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-1H-pyrrol-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone?
The IUPAC name of (5-ethyl-1H-pyrrol-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone (CID 70734422) is (5-ethyl-1H-pyrrol-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for (5-ethyl-1H-pyrrol-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for (5-ethyl-1H-pyrrol-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone is CCc1ccc(C(=O)N2CC[C@](C)(O)[C@H](C)C2)[nH]1.
What is the InChIKey of (5-ethyl-1H-pyrrol-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone?
The InChIKey is XKABBJYLSOUHHL-YGRLFVJLSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-4-11-5-6-12(15-11)13(17)16-8-7-14(3,18)10(2)9-16/h5-6,10,15,18H,4,7-9H2,1-3H3/t10-,14+/m1/s1.
What are the key properties of (5-ethyl-1H-pyrrol-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone?
(5-ethyl-1H-pyrrol-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone has a molecular weight of 250.34 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-1H-pyrrol-2-yl)-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 70734422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).