1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone

C19H20N6O2 — CID 72907199

IUPAC1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone
SMILESN[C@H]1CN(C(=O)COc2cccc(-n3cnnn3)c2)C[C@@H]1c1ccccc1
InChIInChI=1S/C19H20N6O2/c20-18-11-24(10-17(18)14-5-2-1-3-6-14)19(26)12-27-16-8-4-7-15(9-16)25-13-21-22-23-25/h1-9,13,17-18H,10-12,20H2/t17-,18+/m1/s1
InChIKeyJJBIANPFXFXMHJ-MSOLQXFVSA-N
MW364.41 g/mol
LogP0.99
Rot. Bonds5

About 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone

1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone (PubChem CID 72907199) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone
PubChem CID72907199
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone
SMILESN[C@H]1CN(C(=O)COc2cccc(-n3cnnn3)c2)C[C@@H]1c1ccccc1
InChIInChI=1S/C19H20N6O2/c20-18-11-24(10-17(18)14-5-2-1-3-6-14)19(26)12-27-16-8-4-7-15(9-16)25-13-21-22-23-25/h1-9,13,17-18H,10-12,20H2/t17-,18+/m1/s1
InChIKeyJJBIANPFXFXMHJ-MSOLQXFVSA-N
XLogP0.99
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone with MolForge

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone;hydrochloride
CID 120749831
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-bromophenoxy)ethanone;hydrochloride
CID 120747627
1-(4-methylpiperidin-1-yl)-2-[3-(tetrazol-1-yl)phenoxy]ethanone
CID 7769219
1-(3-methylpiperidin-1-yl)-2-[3-(tetrazol-1-yl)phenoxy]ethanone
CID 17461140
2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 1140135
methyl 1-[2-[3-(tetrazol-1-yl)phenoxy]acetyl]piperidine-4-carboxylate
CID 7768488
N-[3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 120747954
1-[(3S,4R)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 133131471
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone
CID 118763560
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone
CID 120742673
1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone
CID 118767728
N-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 120747606

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone?
The IUPAC name of 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone (CID 72907199) is 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone.
What is the SMILES notation for 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone?
The canonical SMILES for 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone is N[C@H]1CN(C(=O)COc2cccc(-n3cnnn3)c2)C[C@@H]1c1ccccc1.
What is the InChIKey of 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone?
The InChIKey is JJBIANPFXFXMHJ-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H20N6O2/c20-18-11-24(10-17(18)14-5-2-1-3-6-14)19(26)12-27-16-8-4-7-15(9-16)25-13-21-22-23-25/h1-9,13,17-18H,10-12,20H2/t17-,18+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone?
1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone has a molecular weight of 364.41 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone is sourced from PubChem (CID 72907199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).