tert-butyl (2S)-2-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]octanoate

C19H33NO5 — CID 124638549

IUPACtert-butyl (2S)-2-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]octanoate
SMILESCCCCCC[C@H](C(=O)OC(C)(C)C)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C19H33NO5/c1-7-8-9-10-11-14(17(22)25-19(4,5)6)16(21)20-15(13(2)3)12-24-18(20)23/h13-15H,7-12H2,1-6H3/t14-,15+/m0/s1
InChIKeyKZUQJKSDOYZDBT-LSDHHAIUSA-N
MW355.48 g/mol
LogP3.92
Rot. Bonds8

About tert-butyl (2S)-2-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]octanoate

tert-butyl (2S)-2-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]octanoate (PubChem CID 124638549) has the molecular formula C19H33NO5 and a molecular weight of 355.48 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]octanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]octanoate
PubChem CID124638549
Molecular FormulaC19H33NO5
Molecular Weight355.48 g/mol
Exact Mass355.24
IUPAC Nametert-butyl (2S)-2-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]octanoate
SMILESCCCCCC[C@H](C(=O)OC(C)(C)C)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C19H33NO5/c1-7-8-9-10-11-14(17(22)25-19(4,5)6)16(21)20-15(13(2)3)12-24-18(20)23/h13-15H,7-12H2,1-6H3/t14-,15+/m0/s1
InChIKeyKZUQJKSDOYZDBT-LSDHHAIUSA-N
XLogP3.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]octanoate
CID 124638547
3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]octanoic acid
CID 20779374
3-heptanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 22490329
(4S)-3-(3-hydroxydecanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15400986
tert-butyl (3R)-2-(2,2-difluoropropyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoate
CID 90087804
(4R)-3-pentanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139919284
(4S)-3-[(2S)-2-phenylselanylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 23256057
2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid
CID 177254544
tert-butyl 4-methyl-2-[(2R)-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-phenylpropan-2-yl]pentanoate
CID 102516317
2-methyl-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pentane-1,3-dione
CID 10444361
(4S)-3-(2,2-dichloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 44889097
(4S)-3-(2-fluoropropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 77106963

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]octanoate?
The IUPAC name of tert-butyl (2S)-2-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]octanoate (CID 124638549) is tert-butyl (2S)-2-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]octanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]octanoate?
The canonical SMILES for tert-butyl (2S)-2-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]octanoate is CCCCCC[C@H](C(=O)OC(C)(C)C)C(=O)N1C(=O)OC[C@@H]1C(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]octanoate?
The InChIKey is KZUQJKSDOYZDBT-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H33NO5/c1-7-8-9-10-11-14(17(22)25-19(4,5)6)16(21)20-15(13(2)3)12-24-18(20)23/h13-15H,7-12H2,1-6H3/t14-,15+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]octanoate?
tert-butyl (2S)-2-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]octanoate has a molecular weight of 355.48 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]octanoate is sourced from PubChem (CID 124638549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).