tert-butyl (4S)-4-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C18H33NO7 — CID 102054130

IUPACtert-butyl (4S)-4-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=C[C@H](OCOC)[C@@H](OCOC)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO7/c1-9-14(23-11-21-7)15(24-12-22-8)13-10-25-18(5,6)19(13)16(20)26-17(2,3)4/h9,13-15H,1,10-12H2,2-8H3/t13-,14-,15-/m0/s1
InChIKeyAWRNOAHQYWEGMF-KKUMJFAQSA-N
MW375.46 g/mol
LogP2.52
Rot. Bonds9

About tert-butyl (4S)-4-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 102054130) has the molecular formula C18H33NO7 and a molecular weight of 375.46 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID102054130
Molecular FormulaC18H33NO7
Molecular Weight375.46 g/mol
Exact Mass375.23
IUPAC Nametert-butyl (4S)-4-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=C[C@H](OCOC)[C@@H](OCOC)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO7/c1-9-14(23-11-21-7)15(24-12-22-8)13-10-25-18(5,6)19(13)16(20)26-17(2,3)4/h9,13-15H,1,10-12H2,2-8H3/t13-,14-,15-/m0/s1
InChIKeyAWRNOAHQYWEGMF-KKUMJFAQSA-N
XLogP2.52
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl (4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11129346
(4R)-3-but-3-enyl-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-oxazolidin-2-one
CID 11065411
(1R,2R,6R,7Z)-4,4-dimethyl-3,5,13-trioxa-11-azatricyclo[9.3.0.02,6]tetradec-7-en-12-one
CID 11791272
tert-butyl (4S)-4-[(4S,5R)-5-ethenyl-2-oxo-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11846583
tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate
CID 45101551
tert-butyl (4R)-4-[(4S,5R)-5-ethenyl-2-oxo-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 90987068
tert-butyl (4S)-4-[(1S)-1-(methoxymethoxy)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134835532
tert-butyl N-but-3-enyl-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
CID 135030709
tert-butyl N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-prop-2-enylcarbamate
CID 135031111
tert-butyl (4S)-4-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11484227
Tert-butyl 2,2-dimethyl-5-(prop-2-enoxymethyl)-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 53804525
(S)-4-(2-allyloxy-pent-4-enyl)-2,2-dimethyl-oxazolidine-3-carboxylic acid t-butyl ester
CID 59344939

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 102054130) is tert-butyl (4S)-4-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C=C[C@H](OCOC)[C@@H](OCOC)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is AWRNOAHQYWEGMF-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H33NO7/c1-9-14(23-11-21-7)15(24-12-22-8)13-10-25-18(5,6)19(13)16(20)26-17(2,3)4/h9,13-15H,1,10-12H2,2-8H3/t13-,14-,15-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 375.46 g/mol, XLogP of 2.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 102054130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).