1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone

C15H19N5O3 — CID 128984890

IUPAC1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
SMILESCO[C@@H]1C[C@@H](CO)N(C(=O)Cc2ccc(-n3cnnn3)cc2)C1
InChIInChI=1S/C15H19N5O3/c1-23-14-7-13(9-21)19(8-14)15(22)6-11-2-4-12(5-3-11)20-10-16-17-18-20/h2-5,10,13-14,21H,6-9H2,1H3/t13-,14+/m0/s1
InChIKeyPEKNQRLLQKBJGU-UONOGXRCSA-N
MW317.35 g/mol
LogP-0.19
Rot. Bonds5

About 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone

1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone (PubChem CID 128984890) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
PubChem CID128984890
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
SMILESCO[C@@H]1C[C@@H](CO)N(C(=O)Cc2ccc(-n3cnnn3)cc2)C1
InChIInChI=1S/C15H19N5O3/c1-23-14-7-13(9-21)19(8-14)15(22)6-11-2-4-12(5-3-11)20-10-16-17-18-20/h2-5,10,13-14,21H,6-9H2,1H3/t13-,14+/m0/s1
InChIKeyPEKNQRLLQKBJGU-UONOGXRCSA-N
XLogP-0.19
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 86730459
1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 128985487
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 120656068
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 111561769
(2S)-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]pyrrolidine-2-carboxylic acid
CID 119366022
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone;hydrochloride
CID 120656067
1-[(2R)-2-propyl-1,3-thiazolidin-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 124567520
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
CID 128984894
methyl (3aS,6aS)-5-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162633310
[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128984863
(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxamide
CID 127011619
3-(furan-3-yl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propan-1-one
CID 128984820

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone (CID 128984890) is 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone is CO[C@@H]1C[C@@H](CO)N(C(=O)Cc2ccc(-n3cnnn3)cc2)C1.
What is the InChIKey of 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
The InChIKey is PEKNQRLLQKBJGU-UONOGXRCSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-23-14-7-13(9-21)19(8-14)15(22)6-11-2-4-12(5-3-11)20-10-16-17-18-20/h2-5,10,13-14,21H,6-9H2,1H3/t13-,14+/m0/s1.
What are the key properties of 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone has a molecular weight of 317.35 g/mol, XLogP of -0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 128984890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).