[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone

C14H19NO4 — CID 128985160

IUPAC[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2C[C@@H](OC)C[C@H]2CO)c1
InChIInChI=1S/C14H19NO4/c1-18-12-5-3-4-10(6-12)14(17)15-8-13(19-2)7-11(15)9-16/h3-6,11,13,16H,7-9H2,1-2H3/t11-,13-/m0/s1
InChIKeyZLJPBNLVJHPRSQ-AAEUAGOBSA-N
MW265.31 g/mol
LogP0.92
Rot. Bonds4

About [(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone

[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 128985160) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is [(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID128985160
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2C[C@@H](OC)C[C@H]2CO)c1
InChIInChI=1S/C14H19NO4/c1-18-12-5-3-4-10(6-12)14(17)15-8-13(19-2)7-11(15)9-16/h3-6,11,13,16H,7-9H2,1-2H3/t11-,13-/m0/s1
InChIKeyZLJPBNLVJHPRSQ-AAEUAGOBSA-N
XLogP0.92
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 128984749
methyl (2S,4S)-4-methoxy-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 99984117
(4-bromo-3-chlorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128984758
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
CID 128984884
[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 128984328
[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 128985416
6-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 154738912
(2-chloro-3-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128985611
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 128988243
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone
CID 128971128
[4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone
CID 128984874
(3-methoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272689

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone (CID 128985160) is [(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2C[C@@H](OC)C[C@H]2CO)c1.
What is the InChIKey of [(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is ZLJPBNLVJHPRSQ-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H19NO4/c1-18-12-5-3-4-10(6-12)14(17)15-8-13(19-2)7-11(15)9-16/h3-6,11,13,16H,7-9H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of [(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone?
[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 265.31 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 128985160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).