tert-butyl (4S)-4-(3-methoxy-3-oxopropyl)-5-oxo-1,3-oxazolidine-3-carboxylate

C12H19NO6 — CID 101064258

IUPACtert-butyl (4S)-4-(3-methoxy-3-oxopropyl)-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)CC[C@H]1C(=O)OCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO6/c1-12(2,3)19-11(16)13-7-18-10(15)8(13)5-6-9(14)17-4/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyKADQPIMEXVNZRV-QMMMGPOBSA-N
MW273.28 g/mol
LogP1.06
Rot. Bonds3

About tert-butyl (4S)-4-(3-methoxy-3-oxopropyl)-5-oxo-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-(3-methoxy-3-oxopropyl)-5-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 101064258) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is tert-butyl (4S)-4-(3-methoxy-3-oxopropyl)-5-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(3-methoxy-3-oxopropyl)-5-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID101064258
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Nametert-butyl (4S)-4-(3-methoxy-3-oxopropyl)-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)CC[C@H]1C(=O)OCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO6/c1-12(2,3)19-11(16)13-7-18-10(15)8(13)5-6-9(14)17-4/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyKADQPIMEXVNZRV-QMMMGPOBSA-N
XLogP1.06
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(3-methoxy-3-oxopropyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(3-methoxy-3-oxopropyl)-5-oxo-1,3-oxazolidine-3-carboxylate (CID 101064258) is tert-butyl (4S)-4-(3-methoxy-3-oxopropyl)-5-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(3-methoxy-3-oxopropyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(3-methoxy-3-oxopropyl)-5-oxo-1,3-oxazolidine-3-carboxylate is COC(=O)CC[C@H]1C(=O)OCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-(3-methoxy-3-oxopropyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is KADQPIMEXVNZRV-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19NO6/c1-12(2,3)19-11(16)13-7-18-10(15)8(13)5-6-9(14)17-4/h8H,5-7H2,1-4H3/t8-/m0/s1.
What are the key properties of tert-butyl (4S)-4-(3-methoxy-3-oxopropyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-(3-methoxy-3-oxopropyl)-5-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 273.28 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(3-methoxy-3-oxopropyl)-5-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 101064258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).