tert-butyl (4S)-2,2-dimethyl-4-[(4-oxocyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate

C17H27NO4 — CID 132532548

IUPACtert-butyl (4S)-2,2-dimethyl-4-[(4-oxocyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2=CCC(=O)CC2)COC1(C)C
InChIInChI=1S/C17H27NO4/c1-16(2,3)22-15(20)18-13(11-21-17(18,4)5)10-12-6-8-14(19)9-7-12/h6,13H,7-11H2,1-5H3/t13-/m0/s1
InChIKeyCKUZVLFGZWJQPE-ZDUSSCGKSA-N
MW309.41 g/mol
LogP3.43
Rot. Bonds2

About tert-butyl (4S)-2,2-dimethyl-4-[(4-oxocyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-2,2-dimethyl-4-[(4-oxocyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 132532548) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-[(4-oxocyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-[(4-oxocyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID132532548
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-[(4-oxocyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2=CCC(=O)CC2)COC1(C)C
InChIInChI=1S/C17H27NO4/c1-16(2,3)22-15(20)18-13(11-21-17(18,4)5)10-12-6-8-14(19)9-7-12/h6,13H,7-11H2,1-5H3/t13-/m0/s1
InChIKeyCKUZVLFGZWJQPE-ZDUSSCGKSA-N
XLogP3.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-(cycloheptene-1-carbonyloxymethyl)pyrrolidine-1-carboxylate
CID 135032295
tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]pyrrolidine-1-carboxylate
CID 100965942
(4R)-3-[2-(cyclohexen-1-yl)acetyl]-4-ethyl-1,3-oxazolidin-2-one
CID 59080626
tert-butyl (4S)-2,2-dimethyl-4-(16-oxohexadec-2-enyl)-1,3-oxazolidine-3-carboxylate
CID 90422030
Tert-butyl 2,2-dimethyl-4-[(2-tetradecylcyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate
CID 123194600
1-O-tert-butyl 2-O-[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 137379686
1-O-tert-butyl 2-O-octadec-9-enyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 141046488
tert-butyl 2-[(E)-1-ethoxy-5-methyl-1-oxohex-3-en-3-yl]pyrrolidine-1-carboxylate
CID 11067345
tert-butyl (4S)-4-[(E)-hexadec-4-enoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11761924
tert-butyl (4R)-4-[2-(2-ethoxycarbonylcyclohexen-1-yl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 12168202
tert-butyl (4S)-2,2-dimethyl-4-(2-oxohex-5-enyl)-1,3-oxazolidine-3-carboxylate
CID 101801783
(4S,5S)-5-[(Z)-but-2-enyl]-3-butyl-4-(2-oxodecyl)-1,3-oxazolidin-2-one
CID 102357430

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(4-oxocyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(4-oxocyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate (CID 132532548) is tert-butyl (4S)-2,2-dimethyl-4-[(4-oxocyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-[(4-oxocyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-[(4-oxocyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CC2=CCC(=O)CC2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-[(4-oxocyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is CKUZVLFGZWJQPE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27NO4/c1-16(2,3)22-15(20)18-13(11-21-17(18,4)5)10-12-6-8-14(19)9-7-12/h6,13H,7-11H2,1-5H3/t13-/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-[(4-oxocyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-[(4-oxocyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 3.43, 2 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-[(4-oxocyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 132532548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).