1-[(3S,4R)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone

C18H20N6O3 — CID 133131471

IUPAC1-[(3S,4R)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
SMILESCc1ccc([C@@H]2CN(C(=O)COc3ccc(-n4cnnn4)cc3)C[C@H]2N)o1
InChIInChI=1S/C18H20N6O3/c1-12-2-7-17(27-12)15-8-23(9-16(15)19)18(25)10-26-14-5-3-13(4-6-14)24-11-20-21-22-24/h2-7,11,15-16H,8-10,19H2,1H3/t15-,16-/m1/s1
InChIKeyWXIBLMBKSOAPGU-HZPDHXFCSA-N
MW368.40 g/mol
LogP0.90
Rot. Bonds5

About 1-[(3S,4R)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone

1-[(3S,4R)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone (PubChem CID 133131471) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
PubChem CID133131471
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name1-[(3S,4R)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
SMILESCc1ccc([C@@H]2CN(C(=O)COc3ccc(-n4cnnn4)cc3)C[C@H]2N)o1
InChIInChI=1S/C18H20N6O3/c1-12-2-7-17(27-12)15-8-23(9-16(15)19)18(25)10-26-14-5-3-13(4-6-14)24-11-20-21-22-24/h2-7,11,15-16H,8-10,19H2,1H3/t15-,16-/m1/s1
InChIKeyWXIBLMBKSOAPGU-HZPDHXFCSA-N
XLogP0.90
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone
CID 72907199
1-[(2R)-2-ethylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 95253981
1-[3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-cyclobutylethanone
CID 156607312
1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 135110172
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 2473402
N-cyclohexyl-2-[4-(tetrazol-1-yl)phenoxy]acetamide
CID 2090380
1-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 134698119
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
1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 35529114
1-(1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 70718286
methyl 1-[2-[3-(tetrazol-1-yl)phenoxy]acetyl]piperidine-4-carboxylate
CID 7768488

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone?
The IUPAC name of 1-[(3S,4R)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone (CID 133131471) is 1-[(3S,4R)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone is Cc1ccc([C@@H]2CN(C(=O)COc3ccc(-n4cnnn4)cc3)C[C@H]2N)o1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone?
The InChIKey is WXIBLMBKSOAPGU-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-12-2-7-17(27-12)15-8-23(9-16(15)19)18(25)10-26-14-5-3-13(4-6-14)24-11-20-21-22-24/h2-7,11,15-16H,8-10,19H2,1H3/t15-,16-/m1/s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone?
1-[(3S,4R)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone has a molecular weight of 368.40 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone is sourced from PubChem (CID 133131471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).