1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-phenylmethoxypropan-1-one

C16H23NO4 — CID 128984916

IUPAC1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-phenylmethoxypropan-1-one
SMILESCO[C@@H]1C[C@@H](CO)N(C(=O)CCOCc2ccccc2)C1
InChIInChI=1S/C16H23NO4/c1-20-15-9-14(11-18)17(10-15)16(19)7-8-21-12-13-5-3-2-4-6-13/h2-6,14-15,18H,7-12H2,1H3/t14-,15+/m0/s1
InChIKeyHDODWGBHILQPSV-LSDHHAIUSA-N
MW293.36 g/mol
LogP1.20
Rot. Bonds7

About 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-phenylmethoxypropan-1-one

1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-phenylmethoxypropan-1-one (PubChem CID 128984916) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-phenylmethoxypropan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-phenylmethoxypropan-1-one
PubChem CID128984916
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-phenylmethoxypropan-1-one
SMILESCO[C@@H]1C[C@@H](CO)N(C(=O)CCOCc2ccccc2)C1
InChIInChI=1S/C16H23NO4/c1-20-15-9-14(11-18)17(10-15)16(19)7-8-21-12-13-5-3-2-4-6-13/h2-6,14-15,18H,7-12H2,1H3/t14-,15+/m0/s1
InChIKeyHDODWGBHILQPSV-LSDHHAIUSA-N
XLogP1.20
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-phenylmethoxypropan-1-one?
The IUPAC name of 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-phenylmethoxypropan-1-one (CID 128984916) is 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-phenylmethoxypropan-1-one.
What is the SMILES notation for 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-phenylmethoxypropan-1-one?
The canonical SMILES for 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-phenylmethoxypropan-1-one is CO[C@@H]1C[C@@H](CO)N(C(=O)CCOCc2ccccc2)C1.
What is the InChIKey of 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-phenylmethoxypropan-1-one?
The InChIKey is HDODWGBHILQPSV-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H23NO4/c1-20-15-9-14(11-18)17(10-15)16(19)7-8-21-12-13-5-3-2-4-6-13/h2-6,14-15,18H,7-12H2,1H3/t14-,15+/m0/s1.
What are the key properties of 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-phenylmethoxypropan-1-one?
1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-phenylmethoxypropan-1-one has a molecular weight of 293.36 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-phenylmethoxypropan-1-one is sourced from PubChem (CID 128984916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).