tert-butyl (4S)-2,2-dimethyl-4-(2-prop-2-enoxypent-4-enyl)-1,3-oxazolidine-3-carboxylate

C18H31NO4 — CID 59344939

IUPACtert-butyl (4S)-2,2-dimethyl-4-(2-prop-2-enoxypent-4-enyl)-1,3-oxazolidine-3-carboxylate
SMILESC=CCOC(CC=C)C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO4/c1-8-10-15(21-11-9-2)12-14-13-22-18(6,7)19(14)16(20)23-17(3,4)5/h8-9,14-15H,1-2,10-13H2,3-7H3/t14-,15?/m0/s1
InChIKeyYPVUHXDEUFPZMA-MLCCFXAWSA-N
MW325.45 g/mol
LogP3.90
Rot. Bonds7

About tert-butyl (4S)-2,2-dimethyl-4-(2-prop-2-enoxypent-4-enyl)-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-2,2-dimethyl-4-(2-prop-2-enoxypent-4-enyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 59344939) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-(2-prop-2-enoxypent-4-enyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-(2-prop-2-enoxypent-4-enyl)-1,3-oxazolidine-3-carboxylate
PubChem CID59344939
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-(2-prop-2-enoxypent-4-enyl)-1,3-oxazolidine-3-carboxylate
SMILESC=CCOC(CC=C)C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO4/c1-8-10-15(21-11-9-2)12-14-13-22-18(6,7)19(14)16(20)23-17(3,4)5/h8-9,14-15H,1-2,10-13H2,3-7H3/t14-,15?/m0/s1
InChIKeyYPVUHXDEUFPZMA-MLCCFXAWSA-N
XLogP3.90
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-(2-prop-2-enoxypent-4-enyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-(2-prop-2-enoxypent-4-enyl)-1,3-oxazolidine-3-carboxylate (CID 59344939) is tert-butyl (4S)-2,2-dimethyl-4-(2-prop-2-enoxypent-4-enyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-(2-prop-2-enoxypent-4-enyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-(2-prop-2-enoxypent-4-enyl)-1,3-oxazolidine-3-carboxylate is C=CCOC(CC=C)C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-(2-prop-2-enoxypent-4-enyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is YPVUHXDEUFPZMA-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H31NO4/c1-8-10-15(21-11-9-2)12-14-13-22-18(6,7)19(14)16(20)23-17(3,4)5/h8-9,14-15H,1-2,10-13H2,3-7H3/t14-,15?/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-(2-prop-2-enoxypent-4-enyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-(2-prop-2-enoxypent-4-enyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 325.45 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dimethyl-4-(2-prop-2-enoxypent-4-enyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 59344939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).