3-(5-phenyltetrazol-2-yl)propyl 3-[(2S)-oxolan-2-yl]propanoate

C17H22N4O3 — CID 95174707

IUPAC3-(5-phenyltetrazol-2-yl)propyl 3-[(2S)-oxolan-2-yl]propanoate
SMILESO=C(CC[C@@H]1CCCO1)OCCCn1nnc(-c2ccccc2)n1
InChIInChI=1S/C17H22N4O3/c22-16(10-9-15-8-4-12-23-15)24-13-5-11-21-19-17(18-20-21)14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2/t15-/m0/s1
InChIKeyISZRPMARLWBXAM-HNNXBMFYSA-N
MW330.39 g/mol
LogP2.23
Rot. Bonds8

About 3-(5-phenyltetrazol-2-yl)propyl 3-[(2S)-oxolan-2-yl]propanoate

3-(5-phenyltetrazol-2-yl)propyl 3-[(2S)-oxolan-2-yl]propanoate (PubChem CID 95174707) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-(5-phenyltetrazol-2-yl)propyl 3-[(2S)-oxolan-2-yl]propanoate.

Molecular Properties

Compound Name3-(5-phenyltetrazol-2-yl)propyl 3-[(2S)-oxolan-2-yl]propanoate
PubChem CID95174707
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name3-(5-phenyltetrazol-2-yl)propyl 3-[(2S)-oxolan-2-yl]propanoate
SMILESO=C(CC[C@@H]1CCCO1)OCCCn1nnc(-c2ccccc2)n1
InChIInChI=1S/C17H22N4O3/c22-16(10-9-15-8-4-12-23-15)24-13-5-11-21-19-17(18-20-21)14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2/t15-/m0/s1
InChIKeyISZRPMARLWBXAM-HNNXBMFYSA-N
XLogP2.23
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(5-phenyltetrazol-2-yl)propyl 2-cyclopentylacetate
CID 86902646
3-phenylpropyl 3-(oxolan-2-yl)propanoate
CID 78859306
3-(5-phenyltetrazol-2-yl)propyl 4-methylpentanoate
CID 86902685
N-(oxolan-2-ylmethyl)-2-(5-phenyltetrazol-2-yl)ethanamine
CID 62563641
[(2S)-oxolan-2-yl]-[4-[5-(5-phenyltetrazol-2-yl)pentyl]piperazin-1-yl]methanone
CID 52525383
3-(5-phenyltetrazol-2-yl)propyl (E)-3-phenylprop-2-enoate
CID 86902611
(2S)-1-[4-(5-phenyltetrazol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid
CID 124702735
5-(3-methoxyphenyl)-2-[2-[(2S)-oxolan-2-yl]ethyl]tetrazole
CID 99826482
hexyl 3-(oxolan-2-yl)propanoate
CID 78876896
3-(5-phenyltetrazol-2-yl)propyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 86902624
(3R)-1-[4-(5-phenyltetrazol-2-yl)butanoyl]piperidine-3-carboxamide
CID 95280291
N-methyl-N-[[2-[2-(oxolan-2-yl)ethyl]tetrazol-5-yl]methyl]benzamide
CID 122143714

Frequently Asked Questions

What is the IUPAC name of 3-(5-phenyltetrazol-2-yl)propyl 3-[(2S)-oxolan-2-yl]propanoate?
The IUPAC name of 3-(5-phenyltetrazol-2-yl)propyl 3-[(2S)-oxolan-2-yl]propanoate (CID 95174707) is 3-(5-phenyltetrazol-2-yl)propyl 3-[(2S)-oxolan-2-yl]propanoate.
What is the SMILES notation for 3-(5-phenyltetrazol-2-yl)propyl 3-[(2S)-oxolan-2-yl]propanoate?
The canonical SMILES for 3-(5-phenyltetrazol-2-yl)propyl 3-[(2S)-oxolan-2-yl]propanoate is O=C(CC[C@@H]1CCCO1)OCCCn1nnc(-c2ccccc2)n1.
What is the InChIKey of 3-(5-phenyltetrazol-2-yl)propyl 3-[(2S)-oxolan-2-yl]propanoate?
The InChIKey is ISZRPMARLWBXAM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N4O3/c22-16(10-9-15-8-4-12-23-15)24-13-5-11-21-19-17(18-20-21)14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2/t15-/m0/s1.
What are the key properties of 3-(5-phenyltetrazol-2-yl)propyl 3-[(2S)-oxolan-2-yl]propanoate?
3-(5-phenyltetrazol-2-yl)propyl 3-[(2S)-oxolan-2-yl]propanoate has a molecular weight of 330.39 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-phenyltetrazol-2-yl)propyl 3-[(2S)-oxolan-2-yl]propanoate is sourced from PubChem (CID 95174707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).