tert-butyl (4S)-2,2-dimethyl-4-oxaldehydoyl-1,3-oxazolidine-3-carboxylate

C12H19NO5 — CID 10682569

IUPACtert-butyl (4S)-2,2-dimethyl-4-oxaldehydoyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)C=O)COC1(C)C
InChIInChI=1S/C12H19NO5/c1-11(2,3)18-10(16)13-8(9(15)6-14)7-17-12(13,4)5/h6,8H,7H2,1-5H3/t8-/m0/s1
InChIKeyCMFGLSFYRSQWFR-QMMMGPOBSA-N
MW257.29 g/mol
LogP1.13
Rot. Bonds2

About tert-butyl (4S)-2,2-dimethyl-4-oxaldehydoyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-2,2-dimethyl-4-oxaldehydoyl-1,3-oxazolidine-3-carboxylate (PubChem CID 10682569) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-oxaldehydoyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-oxaldehydoyl-1,3-oxazolidine-3-carboxylate
PubChem CID10682569
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-oxaldehydoyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)C=O)COC1(C)C
InChIInChI=1S/C12H19NO5/c1-11(2,3)18-10(16)13-8(9(15)6-14)7-17-12(13,4)5/h6,8H,7H2,1-5H3/t8-/m0/s1
InChIKeyCMFGLSFYRSQWFR-QMMMGPOBSA-N
XLogP1.13
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S)-2,2-dimethyl-4-prop-2-enoyl-1,3-oxazolidine-3-carboxylate
CID 70678214
tert-butyl (4S)-4-[(E)-C-chloro-N-hydroxycarbonimidoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10378852
tert-butyl 4-(2-formylcyclopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 139652465
tert-butyl (4R)-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 101170002
tert-butyl (4S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-1,3-oxazolidine-3-carboxylate
CID 11042946
tert-butyl 4-[(2S)-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118469598
tert-butyl (4R)-4-[(Z)-hydroxyiminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 100921699
tert-butyl (4S)-4-[(Z)-2-fluoroethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15319101
tert-butyl (4R)-4-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15344419
(E)-3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]prop-2-enoic acid
CID 71040825
tert-butyl (4S)-4-(3-hydroxy-2-methylprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91132840
tert-butyl 4-[(E)-3-hydroxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14660983

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-oxaldehydoyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-oxaldehydoyl-1,3-oxazolidine-3-carboxylate (CID 10682569) is tert-butyl (4S)-2,2-dimethyl-4-oxaldehydoyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-oxaldehydoyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-oxaldehydoyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](C(=O)C=O)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-oxaldehydoyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is CMFGLSFYRSQWFR-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19NO5/c1-11(2,3)18-10(16)13-8(9(15)6-14)7-17-12(13,4)5/h6,8H,7H2,1-5H3/t8-/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-oxaldehydoyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-oxaldehydoyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 257.29 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dimethyl-4-oxaldehydoyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10682569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).