[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-[2-hydroxy-5-(tetrazol-1-yl)phenyl]methanone

C17H22N6O3 — CID 91797211

IUPAC[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-[2-hydroxy-5-(tetrazol-1-yl)phenyl]methanone
SMILESO=C(c1cc(-n2cnnn2)ccc1O)N1C[C@H](O)[C@@H](N2CCCCC2)C1
InChIInChI=1S/C17H22N6O3/c24-15-5-4-12(23-11-18-19-20-23)8-13(15)17(26)22-9-14(16(25)10-22)21-6-2-1-3-7-21/h4-5,8,11,14,16,24-25H,1-3,6-7,9-10H2/t14-,16-/m0/s1
InChIKeyJKTFGIFAUJOKHO-HOCLYGCPSA-N
MW358.40 g/mol
LogP0.04
Rot. Bonds3

About [(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-[2-hydroxy-5-(tetrazol-1-yl)phenyl]methanone

[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-[2-hydroxy-5-(tetrazol-1-yl)phenyl]methanone (PubChem CID 91797211) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is [(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-[2-hydroxy-5-(tetrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-[2-hydroxy-5-(tetrazol-1-yl)phenyl]methanone
PubChem CID91797211
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-[2-hydroxy-5-(tetrazol-1-yl)phenyl]methanone
SMILESO=C(c1cc(-n2cnnn2)ccc1O)N1C[C@H](O)[C@@H](N2CCCCC2)C1
InChIInChI=1S/C17H22N6O3/c24-15-5-4-12(23-11-18-19-20-23)8-13(15)17(26)22-9-14(16(25)10-22)21-6-2-1-3-7-21/h4-5,8,11,14,16,24-25H,1-3,6-7,9-10H2/t14-,16-/m0/s1
InChIKeyJKTFGIFAUJOKHO-HOCLYGCPSA-N
XLogP0.04
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-[2-hydroxy-5-(tetrazol-1-yl)phenyl]methanone with MolForge

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Related Compounds

2-hydroxy-5-(tetrazol-1-yl)benzoic acid
CID 3136529
(3-chloro-4-hydroxyphenyl)-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methanone
CID 91837144
(3R)-1-[2-chloro-4-(tetrazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 129381235
1-[2-chloro-4-(tetrazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 126770633
[(3S)-3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[2-hydroxy-4-(tetrazol-1-yl)phenyl]methanone
CID 95729380
azocan-1-yl-[4-(tetrazol-1-yl)phenyl]methanone
CID 47006518
4-[4-[2-hydroxy-5-(tetrazol-1-yl)benzoyl]-2-oxopiperazin-1-yl]benzonitrile
CID 70753051
(3S)-1-[4-(tetrazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 119113545
2-hydroxy-4-(tetrazol-1-yl)benzoic acid
CID 855909
[3-(2-hydroxyethyl)-3-phenylpyrrolidin-1-yl]-[2-hydroxy-5-(tetrazol-1-yl)phenyl]methanone
CID 18465036
(3S)-1-[3-(tetrazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 119113704
2,4-bis(tetrazol-1-yl)phenol
CID 29060335

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-[2-hydroxy-5-(tetrazol-1-yl)phenyl]methanone?
The IUPAC name of [(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-[2-hydroxy-5-(tetrazol-1-yl)phenyl]methanone (CID 91797211) is [(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-[2-hydroxy-5-(tetrazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-[2-hydroxy-5-(tetrazol-1-yl)phenyl]methanone?
The canonical SMILES for [(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-[2-hydroxy-5-(tetrazol-1-yl)phenyl]methanone is O=C(c1cc(-n2cnnn2)ccc1O)N1C[C@H](O)[C@@H](N2CCCCC2)C1.
What is the InChIKey of [(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-[2-hydroxy-5-(tetrazol-1-yl)phenyl]methanone?
The InChIKey is JKTFGIFAUJOKHO-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H22N6O3/c24-15-5-4-12(23-11-18-19-20-23)8-13(15)17(26)22-9-14(16(25)10-22)21-6-2-1-3-7-21/h4-5,8,11,14,16,24-25H,1-3,6-7,9-10H2/t14-,16-/m0/s1.
What are the key properties of [(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-[2-hydroxy-5-(tetrazol-1-yl)phenyl]methanone?
[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-[2-hydroxy-5-(tetrazol-1-yl)phenyl]methanone has a molecular weight of 358.40 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-[2-hydroxy-5-(tetrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 91797211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).