methyl (3R)-3-(3-methoxyphenyl)-3-(tetrazol-1-yl)propanoate

C12H14N4O3 — CID 125449079

IUPACmethyl (3R)-3-(3-methoxyphenyl)-3-(tetrazol-1-yl)propanoate
SMILESCOC(=O)C[C@H](c1cccc(OC)c1)n1cnnn1
InChIInChI=1S/C12H14N4O3/c1-18-10-5-3-4-9(6-10)11(7-12(17)19-2)16-8-13-14-15-16/h3-6,8,11H,7H2,1-2H3/t11-/m1/s1
InChIKeySJYFUTQIBZAQLZ-LLVKDONJSA-N
MW262.27 g/mol
LogP0.83
Rot. Bonds5

About methyl (3R)-3-(3-methoxyphenyl)-3-(tetrazol-1-yl)propanoate

methyl (3R)-3-(3-methoxyphenyl)-3-(tetrazol-1-yl)propanoate (PubChem CID 125449079) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is methyl (3R)-3-(3-methoxyphenyl)-3-(tetrazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(3-methoxyphenyl)-3-(tetrazol-1-yl)propanoate
PubChem CID125449079
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Namemethyl (3R)-3-(3-methoxyphenyl)-3-(tetrazol-1-yl)propanoate
SMILESCOC(=O)C[C@H](c1cccc(OC)c1)n1cnnn1
InChIInChI=1S/C12H14N4O3/c1-18-10-5-3-4-9(6-10)11(7-12(17)19-2)16-8-13-14-15-16/h3-6,8,11H,7H2,1-2H3/t11-/m1/s1
InChIKeySJYFUTQIBZAQLZ-LLVKDONJSA-N
XLogP0.83
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-(dimethylamino)-3-(3-methoxyphenyl)propanoate
CID 116910243
methyl 2-[[cyano-(3-methoxyphenyl)methyl]amino]acetate
CID 112500761
(4R)-4-hydroxy-4-(3-methoxyphenyl)butan-2-one
CID 101411477
methyl 4-hydroxy-4-(3-methoxyphenyl)butanoate
CID 60732490
propan-2-yl 3-(3-methoxyphenyl)butanoate
CID 10799820
methyl (3R)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 72737084
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(tetrazol-1-yl)benzamide
CID 46545686
methyl 3-methoxy-2-(3-methoxyphenyl)propanoate
CID 117243532
(3R)-3-formamido-3-(3-methoxyphenyl)propanoic acid
CID 78961916
methyl 4-(3-methoxyphenyl)-5-oxohexanoate
CID 11770832
1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 24658456
methyl 3-(3-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 71704699

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(3-methoxyphenyl)-3-(tetrazol-1-yl)propanoate?
The IUPAC name of methyl (3R)-3-(3-methoxyphenyl)-3-(tetrazol-1-yl)propanoate (CID 125449079) is methyl (3R)-3-(3-methoxyphenyl)-3-(tetrazol-1-yl)propanoate.
What is the SMILES notation for methyl (3R)-3-(3-methoxyphenyl)-3-(tetrazol-1-yl)propanoate?
The canonical SMILES for methyl (3R)-3-(3-methoxyphenyl)-3-(tetrazol-1-yl)propanoate is COC(=O)C[C@H](c1cccc(OC)c1)n1cnnn1.
What is the InChIKey of methyl (3R)-3-(3-methoxyphenyl)-3-(tetrazol-1-yl)propanoate?
The InChIKey is SJYFUTQIBZAQLZ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-18-10-5-3-4-9(6-10)11(7-12(17)19-2)16-8-13-14-15-16/h3-6,8,11H,7H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl (3R)-3-(3-methoxyphenyl)-3-(tetrazol-1-yl)propanoate?
methyl (3R)-3-(3-methoxyphenyl)-3-(tetrazol-1-yl)propanoate has a molecular weight of 262.27 g/mol, XLogP of 0.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(3-methoxyphenyl)-3-(tetrazol-1-yl)propanoate is sourced from PubChem (CID 125449079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).