methyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]-1,3-dioxolane-4-carboxylate

C30H33NO6 — CID 118437564

IUPACmethyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)C1COC(CC[C@@H](C(=O)OCc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)O1
InChIInChI=1S/C30H33NO6/c1-34-30(33)27-22-35-28(37-27)18-17-26(29(32)36-21-25-15-9-4-10-16-25)31(19-23-11-5-2-6-12-23)20-24-13-7-3-8-14-24/h2-16,26-28H,17-22H2,1H3/t26-,27?,28?/m0/s1
InChIKeyUWZYOVLPDWWSOU-XWYKLZMASA-N
MW503.60 g/mol
LogP4.50
Rot. Bonds12

About methyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]-1,3-dioxolane-4-carboxylate

methyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]-1,3-dioxolane-4-carboxylate (PubChem CID 118437564) has the molecular formula C30H33NO6 and a molecular weight of 503.60 g/mol. Its IUPAC name is methyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]-1,3-dioxolane-4-carboxylate
PubChem CID118437564
Molecular FormulaC30H33NO6
Molecular Weight503.60 g/mol
Exact Mass503.23
IUPAC Namemethyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)C1COC(CC[C@@H](C(=O)OCc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)O1
InChIInChI=1S/C30H33NO6/c1-34-30(33)27-22-35-28(37-27)18-17-26(29(32)36-21-25-15-9-4-10-16-25)31(19-23-11-5-2-6-12-23)20-24-13-7-3-8-14-24/h2-16,26-28H,17-22H2,1H3/t26-,27?,28?/m0/s1
InChIKeyUWZYOVLPDWWSOU-XWYKLZMASA-N
XLogP4.50
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (4S)-2-[3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]-1,3-dioxolane-4-carboxylate
CID 118437565
tert-butyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]cyclopropane-1-carboxylate
CID 101498028
benzyl (2R)-2-(dibenzylamino)-3-phenylpropanoate
CID 36689310
benzyl (2S)-2-(dibenzylamino)-5-oxopentanoate
CID 10993087
benzyl 2-[3-(4-methylpiperazin-1-yl)propyl]-1,3-dioxolane-4-carboxylate
CID 135210844
benzyl 2-(3-chloropropyl)-1,3-dioxolane-4-carboxylate;benzyl formate
CID 142400085
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665
benzyl (2S)-2-(dibenzylamino)-6-piperidin-1-ylhexanoate
CID 24754448
methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate
CID 15549566
1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate
CID 22956966
(2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-(dibenzylamino)-3-hydroxypropanoate
CID 157386545
(4R)-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid
CID 177185442

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]-1,3-dioxolane-4-carboxylate (CID 118437564) is methyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]-1,3-dioxolane-4-carboxylate is COC(=O)C1COC(CC[C@@H](C(=O)OCc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)O1.
What is the InChIKey of methyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]-1,3-dioxolane-4-carboxylate?
The InChIKey is UWZYOVLPDWWSOU-XWYKLZMASA-N. The full InChI is InChI=1S/C30H33NO6/c1-34-30(33)27-22-35-28(37-27)18-17-26(29(32)36-21-25-15-9-4-10-16-25)31(19-23-11-5-2-6-12-23)20-24-13-7-3-8-14-24/h2-16,26-28H,17-22H2,1H3/t26-,27?,28?/m0/s1.
What are the key properties of methyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]-1,3-dioxolane-4-carboxylate?
methyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]-1,3-dioxolane-4-carboxylate has a molecular weight of 503.60 g/mol, XLogP of 4.50, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 118437564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).