cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid

C26H32N2O3 — CID 68772424

IUPACcis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid
SMILESCC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C26H32N2O3/c1-18-9-10-22(15-19(18)2)26(24(30)31)16-23(26)17-28-13-11-25(12-14-28,27-20(3)29)21-7-5-4-6-8-21/h4-10,15,23H,11-14,16-17H2,1-3H3,(H,27,29)(H,30,31)/t23-,26+/m0/s1
InChIKeyMJOQDGQEWXPMOY-JYFHCDHNSA-N
MW420.55 g/mol
LogP3.77
Rot. Bonds6

About cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 68772424) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid
PubChem CID68772424
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Namecis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid
SMILESCC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C26H32N2O3/c1-18-9-10-22(15-19(18)2)26(24(30)31)16-23(26)17-28-13-11-25(12-14-28,27-20(3)29)21-7-5-4-6-8-21/h4-10,15,23H,11-14,16-17H2,1-3H3,(H,27,29)(H,30,31)/t23-,26+/m0/s1
InChIKeyMJOQDGQEWXPMOY-JYFHCDHNSA-N
XLogP3.77
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid (CID 68772424) is cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid is CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)O)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is MJOQDGQEWXPMOY-JYFHCDHNSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-18-9-10-22(15-19(18)2)26(24(30)31)16-23(26)17-28-13-11-25(12-14-28,27-20(3)29)21-7-5-4-6-8-21/h4-10,15,23H,11-14,16-17H2,1-3H3,(H,27,29)(H,30,31)/t23-,26+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 420.55 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 68772424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).