tert-butyl (6S)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-1-yl]-3,6-dihydrooxazine-2-carboxylate

C18H28N2O6 — CID 101229573

IUPACtert-butyl (6S)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-1-yl]-3,6-dihydrooxazine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC(=O)N1[C@@H]1C=CCN(C(=O)OC(C)(C)C)O1
InChIInChI=1S/C18H28N2O6/c1-17(2,3)24-15(22)12-9-10-13(21)20(12)14-8-7-11-19(26-14)16(23)25-18(4,5)6/h7-8,12,14H,9-11H2,1-6H3/t12-,14-/m0/s1
InChIKeySZUFPYCNZWQCTR-JSGCOSHPSA-N
MW368.43 g/mol
LogP2.38
Rot. Bonds2

About tert-butyl (6S)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-1-yl]-3,6-dihydrooxazine-2-carboxylate

tert-butyl (6S)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-1-yl]-3,6-dihydrooxazine-2-carboxylate (PubChem CID 101229573) has the molecular formula C18H28N2O6 and a molecular weight of 368.43 g/mol. Its IUPAC name is tert-butyl (6S)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-1-yl]-3,6-dihydrooxazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-1-yl]-3,6-dihydrooxazine-2-carboxylate
PubChem CID101229573
Molecular FormulaC18H28N2O6
Molecular Weight368.43 g/mol
Exact Mass368.19
IUPAC Nametert-butyl (6S)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-1-yl]-3,6-dihydrooxazine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC(=O)N1[C@@H]1C=CCN(C(=O)OC(C)(C)C)O1
InChIInChI=1S/C18H28N2O6/c1-17(2,3)24-15(22)12-9-10-13(21)20(12)14-8-7-11-19(26-14)16(23)25-18(4,5)6/h7-8,12,14H,9-11H2,1-6H3/t12-,14-/m0/s1
InChIKeySZUFPYCNZWQCTR-JSGCOSHPSA-N
XLogP2.38
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-1-carboxylic acid
CID 56991730
tert-butyl (2S)-1-[(3S,4S,5S,6S)-4,5-dihydroxy-3-methyloxazinan-6-yl]-5-oxopyrrolidine-2-carboxylate
CID 101229583
tert-butyl 6-diethoxyphosphoryl-3,6-dihydrooxazine-2-carboxylate
CID 46913929
ditert-butyl (2R)-4-oxopiperidine-1,2-dicarboxylate
CID 118595373
tert-butyl (2S)-5-oxo-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidine-2-carboxylate
CID 101229570
ditert-butyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate
CID 139799398
tert-butyl (2R)-2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 124704515
tert-butyl 2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 14686213
tert-butyl 2-acetyl-4-oxopiperidine-1-carboxylate
CID 77452835
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate
CID 101100447
ditert-butyl 2,3-dihydropyrrole-1,2-dicarboxylate
CID 76804679

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-1-yl]-3,6-dihydrooxazine-2-carboxylate?
The IUPAC name of tert-butyl (6S)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-1-yl]-3,6-dihydrooxazine-2-carboxylate (CID 101229573) is tert-butyl (6S)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-1-yl]-3,6-dihydrooxazine-2-carboxylate.
What is the SMILES notation for tert-butyl (6S)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-1-yl]-3,6-dihydrooxazine-2-carboxylate?
The canonical SMILES for tert-butyl (6S)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-1-yl]-3,6-dihydrooxazine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCC(=O)N1[C@@H]1C=CCN(C(=O)OC(C)(C)C)O1.
What is the InChIKey of tert-butyl (6S)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-1-yl]-3,6-dihydrooxazine-2-carboxylate?
The InChIKey is SZUFPYCNZWQCTR-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H28N2O6/c1-17(2,3)24-15(22)12-9-10-13(21)20(12)14-8-7-11-19(26-14)16(23)25-18(4,5)6/h7-8,12,14H,9-11H2,1-6H3/t12-,14-/m0/s1.
What are the key properties of tert-butyl (6S)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-1-yl]-3,6-dihydrooxazine-2-carboxylate?
tert-butyl (6S)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-1-yl]-3,6-dihydrooxazine-2-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-1-yl]-3,6-dihydrooxazine-2-carboxylate is sourced from PubChem (CID 101229573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).