1-O-benzhydryl 3-O-tert-butyl propanedioate

C20H22O4 — CID 71746700

IUPAC1-O-benzhydryl 3-O-tert-butyl propanedioate
SMILESCC(C)(C)OC(=O)CC(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22O4/c1-20(2,3)24-18(22)14-17(21)23-19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,19H,14H2,1-3H3
InChIKeyPOFMPNQQDIBVPI-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.05
Rot. Bonds5

About 1-O-benzhydryl 3-O-tert-butyl propanedioate

1-O-benzhydryl 3-O-tert-butyl propanedioate (PubChem CID 71746700) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 1-O-benzhydryl 3-O-tert-butyl propanedioate.

Molecular Properties

Compound Name1-O-benzhydryl 3-O-tert-butyl propanedioate
PubChem CID71746700
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name1-O-benzhydryl 3-O-tert-butyl propanedioate
SMILESCC(C)(C)OC(=O)CC(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22O4/c1-20(2,3)24-18(22)14-17(21)23-19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,19H,14H2,1-3H3
InChIKeyPOFMPNQQDIBVPI-UHFFFAOYSA-N
XLogP4.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[(2R)-2-amino-2-phenylacetyl]amino]acetate
CID 67006160
tert-butyl 2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetate
CID 15391419
benzhydryl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54244350
benzhydryl 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetate
CID 20570647
benzhydryl 2-[(4-tert-butylbenzoyl)amino]acetate
CID 3681264
tert-butyl (3R)-3-anilino-3-phenylpropanoate
CID 134904442
benzhydryl 2-[(2-benzhydryloxy-2-oxoethyl)disulfanyl]acetate
CID 18965030
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959
tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate
CID 101129799
tert-butyl (3S)-4-oxo-3-phenylbutanoate
CID 165121865
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 67209446
1-O-benzhydryl 3-O-tert-butyl (2R)-2-benzyl-2-phenylpropanedioate
CID 53242601

Frequently Asked Questions

What is the IUPAC name of 1-O-benzhydryl 3-O-tert-butyl propanedioate?
The IUPAC name of 1-O-benzhydryl 3-O-tert-butyl propanedioate (CID 71746700) is 1-O-benzhydryl 3-O-tert-butyl propanedioate.
What is the SMILES notation for 1-O-benzhydryl 3-O-tert-butyl propanedioate?
The canonical SMILES for 1-O-benzhydryl 3-O-tert-butyl propanedioate is CC(C)(C)OC(=O)CC(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-O-benzhydryl 3-O-tert-butyl propanedioate?
The InChIKey is POFMPNQQDIBVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-20(2,3)24-18(22)14-17(21)23-19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,19H,14H2,1-3H3.
What are the key properties of 1-O-benzhydryl 3-O-tert-butyl propanedioate?
1-O-benzhydryl 3-O-tert-butyl propanedioate has a molecular weight of 326.39 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzhydryl 3-O-tert-butyl propanedioate is sourced from PubChem (CID 71746700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).