(3,5-dimethyl-1H-pyrrol-2-yl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone

C14H22N2O3 — CID 128983104

IUPAC(3,5-dimethyl-1H-pyrrol-2-yl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@@H]1C[C@@H](OC)CN1C(=O)c1[nH]c(C)cc1C
InChIInChI=1S/C14H22N2O3/c1-9-5-10(2)15-13(9)14(17)16-7-12(19-4)6-11(16)8-18-3/h5,11-12,15H,6-8H2,1-4H3/t11-,12+/m0/s1
InChIKeyXBPXAIVXFWBWIX-NWDGAFQWSA-N
MW266.34 g/mol
LogP1.51
Rot. Bonds4

About (3,5-dimethyl-1H-pyrrol-2-yl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone

(3,5-dimethyl-1H-pyrrol-2-yl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 128983104) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3,5-dimethyl-1H-pyrrol-2-yl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1H-pyrrol-2-yl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID128983104
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name(3,5-dimethyl-1H-pyrrol-2-yl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@@H]1C[C@@H](OC)CN1C(=O)c1[nH]c(C)cc1C
InChIInChI=1S/C14H22N2O3/c1-9-5-10(2)15-13(9)14(17)16-7-12(19-4)6-11(16)8-18-3/h5,11-12,15H,6-8H2,1-4H3/t11-,12+/m0/s1
InChIKeyXBPXAIVXFWBWIX-NWDGAFQWSA-N
XLogP1.51
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methoxy-3,5-dimethylphenyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128984379
3-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 128983177
[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 128984337
[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 128984328
(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carboxamide
CID 167729627
(5-bromo-3-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128984339
(2-ethoxy-3H-benzimidazol-5-yl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128990361
[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 128982599
(4-fluoro-3-methoxyphenyl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128982637
1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 155238412
4-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
CID 128984441
(5-bromo-2-pyridinyl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128982509

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1H-pyrrol-2-yl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3,5-dimethyl-1H-pyrrol-2-yl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 128983104) is (3,5-dimethyl-1H-pyrrol-2-yl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethyl-1H-pyrrol-2-yl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3,5-dimethyl-1H-pyrrol-2-yl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone is COC[C@@H]1C[C@@H](OC)CN1C(=O)c1[nH]c(C)cc1C.
What is the InChIKey of (3,5-dimethyl-1H-pyrrol-2-yl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is XBPXAIVXFWBWIX-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-9-5-10(2)15-13(9)14(17)16-7-12(19-4)6-11(16)8-18-3/h5,11-12,15H,6-8H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of (3,5-dimethyl-1H-pyrrol-2-yl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
(3,5-dimethyl-1H-pyrrol-2-yl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 266.34 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1H-pyrrol-2-yl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 128983104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).