benzyl 2,2,4,4-tetramethyl-5-oxo-6-(propan-2-ylamino)hexanoate

C20H31NO3 — CID 155420501

IUPACbenzyl 2,2,4,4-tetramethyl-5-oxo-6-(propan-2-ylamino)hexanoate
SMILESCC(C)NCC(=O)C(C)(C)CC(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C20H31NO3/c1-15(2)21-12-17(22)19(3,4)14-20(5,6)18(23)24-13-16-10-8-7-9-11-16/h7-11,15,21H,12-14H2,1-6H3
InChIKeySZYVZKTXNZMMJP-UHFFFAOYSA-N
MW333.47 g/mol
LogP3.74
Rot. Bonds9

About benzyl 2,2,4,4-tetramethyl-5-oxo-6-(propan-2-ylamino)hexanoate

benzyl 2,2,4,4-tetramethyl-5-oxo-6-(propan-2-ylamino)hexanoate (PubChem CID 155420501) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is benzyl 2,2,4,4-tetramethyl-5-oxo-6-(propan-2-ylamino)hexanoate.

Molecular Properties

Compound Namebenzyl 2,2,4,4-tetramethyl-5-oxo-6-(propan-2-ylamino)hexanoate
PubChem CID155420501
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Namebenzyl 2,2,4,4-tetramethyl-5-oxo-6-(propan-2-ylamino)hexanoate
SMILESCC(C)NCC(=O)C(C)(C)CC(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C20H31NO3/c1-15(2)21-12-17(22)19(3,4)14-20(5,6)18(23)24-13-16-10-8-7-9-11-16/h7-11,15,21H,12-14H2,1-6H3
InChIKeySZYVZKTXNZMMJP-UHFFFAOYSA-N
XLogP3.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate
CID 146490223
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
benzyl (4-acetamido-2,4-dimethylpentan-2-yl)sulfanylformate
CID 166778215
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl 5-amino-2,2-dimethyl-5-oxopentanoate
CID 167080200
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 2,2-dimethyl-4-phenylhexanoate
CID 20596745
benzyl 3,3,4-trimethylpentanoate
CID 162413973
benzyl 2,2-dimethyl-5-oxopentanoate
CID 86616388
benzyl 3-(2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 168825987

Frequently Asked Questions

What is the IUPAC name of benzyl 2,2,4,4-tetramethyl-5-oxo-6-(propan-2-ylamino)hexanoate?
The IUPAC name of benzyl 2,2,4,4-tetramethyl-5-oxo-6-(propan-2-ylamino)hexanoate (CID 155420501) is benzyl 2,2,4,4-tetramethyl-5-oxo-6-(propan-2-ylamino)hexanoate.
What is the SMILES notation for benzyl 2,2,4,4-tetramethyl-5-oxo-6-(propan-2-ylamino)hexanoate?
The canonical SMILES for benzyl 2,2,4,4-tetramethyl-5-oxo-6-(propan-2-ylamino)hexanoate is CC(C)NCC(=O)C(C)(C)CC(C)(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2,2,4,4-tetramethyl-5-oxo-6-(propan-2-ylamino)hexanoate?
The InChIKey is SZYVZKTXNZMMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-15(2)21-12-17(22)19(3,4)14-20(5,6)18(23)24-13-16-10-8-7-9-11-16/h7-11,15,21H,12-14H2,1-6H3.
What are the key properties of benzyl 2,2,4,4-tetramethyl-5-oxo-6-(propan-2-ylamino)hexanoate?
benzyl 2,2,4,4-tetramethyl-5-oxo-6-(propan-2-ylamino)hexanoate has a molecular weight of 333.47 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2,4,4-tetramethyl-5-oxo-6-(propan-2-ylamino)hexanoate is sourced from PubChem (CID 155420501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).