N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenyltetrazol-5-amine

C14H20N6O — CID 122570943

IUPACN-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenyltetrazol-5-amine
SMILESCCN1C[C@H](Nc2nnnn2-c2ccccc2)[C@@H](OC)C1
InChIInChI=1S/C14H20N6O/c1-3-19-9-12(13(10-19)21-2)15-14-16-17-18-20(14)11-7-5-4-6-8-11/h4-8,12-13H,3,9-10H2,1-2H3,(H,15,16,18)/t12-,13-/m0/s1
InChIKeyVPYRRXQYMRAAJE-STQMWFEESA-N
MW288.35 g/mol
LogP0.79
Rot. Bonds5

About N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenyltetrazol-5-amine

N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenyltetrazol-5-amine (PubChem CID 122570943) has the molecular formula C14H20N6O and a molecular weight of 288.35 g/mol. Its IUPAC name is N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenyltetrazol-5-amine.

Molecular Properties

Compound NameN-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenyltetrazol-5-amine
PubChem CID122570943
Molecular FormulaC14H20N6O
Molecular Weight288.35 g/mol
Exact Mass288.17
IUPAC NameN-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenyltetrazol-5-amine
SMILESCCN1C[C@H](Nc2nnnn2-c2ccccc2)[C@@H](OC)C1
InChIInChI=1S/C14H20N6O/c1-3-19-9-12(13(10-19)21-2)15-14-16-17-18-20(14)11-7-5-4-6-8-11/h4-8,12-13H,3,9-10H2,1-2H3,(H,15,16,18)/t12-,13-/m0/s1
InChIKeyVPYRRXQYMRAAJE-STQMWFEESA-N
XLogP0.79
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenyltetrazol-5-amine?
The IUPAC name of N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenyltetrazol-5-amine (CID 122570943) is N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenyltetrazol-5-amine.
What is the SMILES notation for N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenyltetrazol-5-amine?
The canonical SMILES for N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenyltetrazol-5-amine is CCN1C[C@H](Nc2nnnn2-c2ccccc2)[C@@H](OC)C1.
What is the InChIKey of N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenyltetrazol-5-amine?
The InChIKey is VPYRRXQYMRAAJE-STQMWFEESA-N. The full InChI is InChI=1S/C14H20N6O/c1-3-19-9-12(13(10-19)21-2)15-14-16-17-18-20(14)11-7-5-4-6-8-11/h4-8,12-13H,3,9-10H2,1-2H3,(H,15,16,18)/t12-,13-/m0/s1.
What are the key properties of N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenyltetrazol-5-amine?
N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenyltetrazol-5-amine has a molecular weight of 288.35 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenyltetrazol-5-amine is sourced from PubChem (CID 122570943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).