1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one

C17H23N5O3 — CID 125434345

IUPAC1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one
SMILESCOc1ccc([C@H]2CCCN2C(=O)CCCn2cnnn2)c(OC)c1
InChIInChI=1S/C17H23N5O3/c1-24-13-7-8-14(16(11-13)25-2)15-5-3-10-22(15)17(23)6-4-9-21-12-18-19-20-21/h7-8,11-12,15H,3-6,9-10H2,1-2H3/t15-/m1/s1
InChIKeyZOTLTLBQHCJWIF-OAHLLOKOSA-N
MW345.40 g/mol
LogP1.83
Rot. Bonds7

About 1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one

1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one (PubChem CID 125434345) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one
PubChem CID125434345
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one
SMILESCOc1ccc([C@H]2CCCN2C(=O)CCCn2cnnn2)c(OC)c1
InChIInChI=1S/C17H23N5O3/c1-24-13-7-8-14(16(11-13)25-2)15-5-3-10-22(15)17(23)6-4-9-21-12-18-19-20-21/h7-8,11-12,15H,3-6,9-10H2,1-2H3/t15-/m1/s1
InChIKeyZOTLTLBQHCJWIF-OAHLLOKOSA-N
XLogP1.83
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 46969857
1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-pyrrol-1-ylbutan-1-one
CID 129393336
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one
CID 119693379
1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(2,5-dimethylpyrrol-1-yl)propan-1-one
CID 124879737
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenoxy)ethanone
CID 46636671
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
3-[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione
CID 128962778
2-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide
CID 30829822
ethyl N-[3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate
CID 55683726
methyl N-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 75404379
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3,4-dimethylphenoxy)propan-1-one
CID 55565941
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 51255954

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one?
The IUPAC name of 1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one (CID 125434345) is 1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one is COc1ccc([C@H]2CCCN2C(=O)CCCn2cnnn2)c(OC)c1.
What is the InChIKey of 1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one?
The InChIKey is ZOTLTLBQHCJWIF-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-24-13-7-8-14(16(11-13)25-2)15-5-3-10-22(15)17(23)6-4-9-21-12-18-19-20-21/h7-8,11-12,15H,3-6,9-10H2,1-2H3/t15-/m1/s1.
What are the key properties of 1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one?
1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one has a molecular weight of 345.40 g/mol, XLogP of 1.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one is sourced from PubChem (CID 125434345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).