2-[2-[(4R)-4-benzyl-2,2-dimethyloxan-4-yl]ethylcarbamoyl]benzoate

C24H28NO4- — CID 6970726

IUPAC2-[2-[(4R)-4-benzyl-2,2-dimethyloxan-4-yl]ethylcarbamoyl]benzoate
SMILESCC1(C)C[C@@](CCNC(=O)c2ccccc2C(=O)[O-])(Cc2ccccc2)CCO1
InChIInChI=1S/C24H29NO4/c1-23(2)17-24(13-15-29-23,16-18-8-4-3-5-9-18)12-14-25-21(26)19-10-6-7-11-20(19)22(27)28/h3-11H,12-17H2,1-2H3,(H,25,26)(H,27,28)/p-1/t24-/m1/s1
InChIKeyHKOFUQLUQLQORX-XMMPIXPASA-M
MW394.49 g/mol
LogP2.99
Rot. Bonds7

About 2-[2-[(4R)-4-benzyl-2,2-dimethyloxan-4-yl]ethylcarbamoyl]benzoate

2-[2-[(4R)-4-benzyl-2,2-dimethyloxan-4-yl]ethylcarbamoyl]benzoate (PubChem CID 6970726) has the molecular formula C24H28NO4- and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-[2-[(4R)-4-benzyl-2,2-dimethyloxan-4-yl]ethylcarbamoyl]benzoate.

Molecular Properties

Compound Name2-[2-[(4R)-4-benzyl-2,2-dimethyloxan-4-yl]ethylcarbamoyl]benzoate
PubChem CID6970726
Molecular FormulaC24H28NO4-
Molecular Weight394.49 g/mol
Exact Mass394.20
IUPAC Name2-[2-[(4R)-4-benzyl-2,2-dimethyloxan-4-yl]ethylcarbamoyl]benzoate
SMILESCC1(C)C[C@@](CCNC(=O)c2ccccc2C(=O)[O-])(Cc2ccccc2)CCO1
InChIInChI=1S/C24H29NO4/c1-23(2)17-24(13-15-29-23,16-18-8-4-3-5-9-18)12-14-25-21(26)19-10-6-7-11-20(19)22(27)28/h3-11H,12-17H2,1-2H3,(H,25,26)(H,27,28)/p-1/t24-/m1/s1
InChIKeyHKOFUQLUQLQORX-XMMPIXPASA-M
XLogP2.99
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[(4R)-4-benzyl-2,2-dimethyloxan-4-yl]ethanamine
CID 42564070
N-[2-(2,2-dimethyl-4-propyloxan-4-yl)ethyl]furan-2-carboxamide
CID 71827324
1-[2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl]pyrrolidine-2,5-dione
CID 2900998
2-[2-[(2-carboxylatobenzoyl)amino]ethylcarbamoyl]benzoate
CID 40932229
3-benzyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1,2-oxazole-5-carboxamide
CID 45197694
2-(pentylcarbamoyl)benzoate
CID 7429981
N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-6-methyl-4-oxopyran-2-carboxamide
CID 99939846
1-amino-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]cyclopropane-1-carboxamide
CID 56861115
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]pyrazine-2-carboxamide
CID 90653265
2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]-N-[(2-fluorophenyl)methyl]ethanamine
CID 4588238
N-[2-[(4R)-4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-4-methylbenzenesulfonamide
CID 41088597
N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-3-methoxypropan-1-amine
CID 45142900

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4R)-4-benzyl-2,2-dimethyloxan-4-yl]ethylcarbamoyl]benzoate?
The IUPAC name of 2-[2-[(4R)-4-benzyl-2,2-dimethyloxan-4-yl]ethylcarbamoyl]benzoate (CID 6970726) is 2-[2-[(4R)-4-benzyl-2,2-dimethyloxan-4-yl]ethylcarbamoyl]benzoate.
What is the SMILES notation for 2-[2-[(4R)-4-benzyl-2,2-dimethyloxan-4-yl]ethylcarbamoyl]benzoate?
The canonical SMILES for 2-[2-[(4R)-4-benzyl-2,2-dimethyloxan-4-yl]ethylcarbamoyl]benzoate is CC1(C)C[C@@](CCNC(=O)c2ccccc2C(=O)[O-])(Cc2ccccc2)CCO1.
What is the InChIKey of 2-[2-[(4R)-4-benzyl-2,2-dimethyloxan-4-yl]ethylcarbamoyl]benzoate?
The InChIKey is HKOFUQLUQLQORX-XMMPIXPASA-M. The full InChI is InChI=1S/C24H29NO4/c1-23(2)17-24(13-15-29-23,16-18-8-4-3-5-9-18)12-14-25-21(26)19-10-6-7-11-20(19)22(27)28/h3-11H,12-17H2,1-2H3,(H,25,26)(H,27,28)/p-1/t24-/m1/s1.
What are the key properties of 2-[2-[(4R)-4-benzyl-2,2-dimethyloxan-4-yl]ethylcarbamoyl]benzoate?
2-[2-[(4R)-4-benzyl-2,2-dimethyloxan-4-yl]ethylcarbamoyl]benzoate has a molecular weight of 394.49 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4R)-4-benzyl-2,2-dimethyloxan-4-yl]ethylcarbamoyl]benzoate is sourced from PubChem (CID 6970726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).