1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone

C13H17NO2 — CID 11096114

IUPAC1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCC[C@H]1CO
InChIInChI=1S/C13H17NO2/c15-10-12-7-4-8-14(12)13(16)9-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10H2/t12-/m0/s1
InChIKeyDQAMUVCRKGSGKA-LBPRGKRZSA-N
MW219.28 g/mol
LogP1.21
Rot. Bonds3

About 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone

1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 11096114) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone
PubChem CID11096114
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCC[C@H]1CO
InChIInChI=1S/C13H17NO2/c15-10-12-7-4-8-14(12)13(16)9-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10H2/t12-/m0/s1
InChIKeyDQAMUVCRKGSGKA-LBPRGKRZSA-N
XLogP1.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone (CID 11096114) is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCC[C@H]1CO.
What is the InChIKey of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is DQAMUVCRKGSGKA-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO2/c15-10-12-7-4-8-14(12)13(16)9-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10H2/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone?
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 219.28 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 11096114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).