trans-(1S,3S)-3-[3-(methoxymethyl)phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C14H18O3 — CID 178202509

IUPACtrans-(1S,3S)-3-[3-(methoxymethyl)phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOCc1cccc([C@H]2[C@H](C(=O)O)C2(C)C)c1
InChIInChI=1S/C14H18O3/c1-14(2)11(12(14)13(15)16)10-6-4-5-9(7-10)8-17-3/h4-7,11-12H,8H2,1-3H3,(H,15,16)/t11-,12+/m0/s1
InChIKeyYONGUSMTSGNLLT-NWDGAFQWSA-N
MW234.29 g/mol
LogP2.66
Rot. Bonds4

About trans-(1S,3S)-3-[3-(methoxymethyl)phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1S,3S)-3-[3-(methoxymethyl)phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 178202509) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is trans-(1S,3S)-3-[3-(methoxymethyl)phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[3-(methoxymethyl)phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID178202509
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nametrans-(1S,3S)-3-[3-(methoxymethyl)phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOCc1cccc([C@H]2[C@H](C(=O)O)C2(C)C)c1
InChIInChI=1S/C14H18O3/c1-14(2)11(12(14)13(15)16)10-6-4-5-9(7-10)8-17-3/h4-7,11-12H,8H2,1-3H3,(H,15,16)/t11-,12+/m0/s1
InChIKeyYONGUSMTSGNLLT-NWDGAFQWSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze trans-(1S,3S)-3-[3-(methoxymethyl)phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(1S,3S)-2,2-dimethyl-3-(3-methylsulfanylphenyl)cyclopropane-1-carboxylic acid
CID 178197890
trans-(1S,3S)-2,2-dimethyl-3-(3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid
CID 178197587
2,2-dichloro-3-[3-(chloromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 145170408
trans-(1S,3S)-3-(2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 94768049
(1R)-2,2-dichloro-N-[[3-(methoxymethyl)phenyl]methyl]-1-methylcyclopropane-1-carboxamide
CID 51727918
4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutanoic acid
CID 54896358
trans-methyl (1S,2S)-2-[[3-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylate
CID 99816213
N-[[3-(methoxymethyl)phenyl]methyl]-4-methylpiperidine-4-carboxamide
CID 63122588
5-[[3-(methoxymethyl)phenyl]methylamino]-5-oxopentanoic acid
CID 54896405
methyl 2-[3-(methoxymethyl)phenyl]acetate
CID 131730198
1-benzyl-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110952404
3-amino-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
CID 61004060

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[3-(methoxymethyl)phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[3-(methoxymethyl)phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 178202509) is trans-(1S,3S)-3-[3-(methoxymethyl)phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[3-(methoxymethyl)phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[3-(methoxymethyl)phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is COCc1cccc([C@H]2[C@H](C(=O)O)C2(C)C)c1.
What is the InChIKey of trans-(1S,3S)-3-[3-(methoxymethyl)phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is YONGUSMTSGNLLT-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H18O3/c1-14(2)11(12(14)13(15)16)10-6-4-5-9(7-10)8-17-3/h4-7,11-12H,8H2,1-3H3,(H,15,16)/t11-,12+/m0/s1.
What are the key properties of trans-(1S,3S)-3-[3-(methoxymethyl)phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-[3-(methoxymethyl)phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 234.29 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[3-(methoxymethyl)phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 178202509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).