1-[(2S)-2-[(2R)-1-[(1-butyltetrazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone

C16H28N6O — CID 95346528

IUPAC1-[(2S)-2-[(2R)-1-[(1-butyltetrazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCCCCn1nnnc1CN1CCC[C@@H]1[C@@H]1CCCN1C(C)=O
InChIInChI=1S/C16H28N6O/c1-3-4-11-22-16(17-18-19-22)12-20-9-5-7-14(20)15-8-6-10-21(15)13(2)23/h14-15H,3-12H2,1-2H3/t14-,15+/m1/s1
InChIKeyFDKNYOAVLUOCCC-CABCVRRESA-N
MW320.44 g/mol
LogP1.45
Rot. Bonds6

About 1-[(2S)-2-[(2R)-1-[(1-butyltetrazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone

1-[(2S)-2-[(2R)-1-[(1-butyltetrazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 95346528) has the molecular formula C16H28N6O and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-[(2S)-2-[(2R)-1-[(1-butyltetrazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[(2R)-1-[(1-butyltetrazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID95346528
Molecular FormulaC16H28N6O
Molecular Weight320.44 g/mol
Exact Mass320.23
IUPAC Name1-[(2S)-2-[(2R)-1-[(1-butyltetrazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCCCCn1nnnc1CN1CCC[C@@H]1[C@@H]1CCCN1C(C)=O
InChIInChI=1S/C16H28N6O/c1-3-4-11-22-16(17-18-19-22)12-20-9-5-7-14(20)15-8-6-10-21(15)13(2)23/h14-15H,3-12H2,1-2H3/t14-,15+/m1/s1
InChIKeyFDKNYOAVLUOCCC-CABCVRRESA-N
XLogP1.45
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 95343995
3-methyl-1-[(1-propyltetrazol-5-yl)methyl]piperidine-2-carboxylic acid
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5-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1-butyltetrazole
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1-propyl-5-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]tetrazole
CID 62274940
1-[(1-butyltetrazol-5-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351710
1-butyl-5-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]tetrazole
CID 95353791
1-[(1-butyltetrazol-5-yl)methyl]piperidine-4-carbaldehyde
CID 62655758
1-[2-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 86768380
1-butyl-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]tetrazole
CID 51110432
1-butyl-5-[[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]tetrazole
CID 51929863
1-[(2R)-2-[(2R)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 129426788

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2R)-1-[(1-butyltetrazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[(2R)-1-[(1-butyltetrazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone (CID 95346528) is 1-[(2S)-2-[(2R)-1-[(1-butyltetrazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[(2R)-1-[(1-butyltetrazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[(2R)-1-[(1-butyltetrazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone is CCCCn1nnnc1CN1CCC[C@@H]1[C@@H]1CCCN1C(C)=O.
What is the InChIKey of 1-[(2S)-2-[(2R)-1-[(1-butyltetrazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is FDKNYOAVLUOCCC-CABCVRRESA-N. The full InChI is InChI=1S/C16H28N6O/c1-3-4-11-22-16(17-18-19-22)12-20-9-5-7-14(20)15-8-6-10-21(15)13(2)23/h14-15H,3-12H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of 1-[(2S)-2-[(2R)-1-[(1-butyltetrazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone?
1-[(2S)-2-[(2R)-1-[(1-butyltetrazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 320.44 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2R)-1-[(1-butyltetrazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95346528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).