[4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone

C18H20N2O4 — CID 128984874

IUPAC[4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone
SMILESCO[C@@H]1C[C@@H](CO)N(C(=O)c2ccc(C(=O)c3cc[nH]c3)cc2)C1
InChIInChI=1S/C18H20N2O4/c1-24-16-8-15(11-21)20(10-16)18(23)13-4-2-12(3-5-13)17(22)14-6-7-19-9-14/h2-7,9,15-16,19,21H,8,10-11H2,1H3/t15-,16+/m0/s1
InChIKeyVGXMVGWOFLOGRF-JKSUJKDBSA-N
MW328.37 g/mol
LogP1.47
Rot. Bonds5

About [4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone

[4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone (PubChem CID 128984874) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is [4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone
PubChem CID128984874
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name[4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone
SMILESCO[C@@H]1C[C@@H](CO)N(C(=O)c2ccc(C(=O)c3cc[nH]c3)cc2)C1
InChIInChI=1S/C18H20N2O4/c1-24-16-8-15(11-21)20(10-16)18(23)13-4-2-12(3-5-13)17(22)14-6-7-19-9-14/h2-7,9,15-16,19,21H,8,10-11H2,1H3/t15-,16+/m0/s1
InChIKeyVGXMVGWOFLOGRF-JKSUJKDBSA-N
XLogP1.47
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(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
(4-bromo-3-chlorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128984758
[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 128985160
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 128984749
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
CID 128984894
[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 128984328
(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxamide
CID 127011619
[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 128985419
[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 128984337
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,4,5-trifluorophenyl)methanone
CID 128971128
(2-bromofuran-3-yl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128985269

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone?
The IUPAC name of [4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone (CID 128984874) is [4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone.
What is the SMILES notation for [4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone?
The canonical SMILES for [4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone is CO[C@@H]1C[C@@H](CO)N(C(=O)c2ccc(C(=O)c3cc[nH]c3)cc2)C1.
What is the InChIKey of [4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone?
The InChIKey is VGXMVGWOFLOGRF-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-24-16-8-15(11-21)20(10-16)18(23)13-4-2-12(3-5-13)17(22)14-6-7-19-9-14/h2-7,9,15-16,19,21H,8,10-11H2,1H3/t15-,16+/m0/s1.
What are the key properties of [4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone?
[4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone has a molecular weight of 328.37 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 128984874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).