tert-butyl (4S,5R)-4-(3-hydroxypropyl)-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate

C16H29NO4 — CID 102193998

IUPACtert-butyl (4S,5R)-4-(3-hydroxypropyl)-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate
SMILESC=CC[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CCCO
InChIInChI=1S/C16H29NO4/c1-7-9-13-12(10-8-11-18)17(16(5,6)20-13)14(19)21-15(2,3)4/h7,12-13,18H,1,8-11H2,2-6H3/t12-,13+/m0/s1
InChIKeyIJDJTMXVKKEMAU-QWHCGFSZSA-N
MW299.41 g/mol
LogP3.08
Rot. Bonds5

About tert-butyl (4S,5R)-4-(3-hydroxypropyl)-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-(3-hydroxypropyl)-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate (PubChem CID 102193998) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(3-hydroxypropyl)-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(3-hydroxypropyl)-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate
PubChem CID102193998
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Nametert-butyl (4S,5R)-4-(3-hydroxypropyl)-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate
SMILESC=CC[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CCCO
InChIInChI=1S/C16H29NO4/c1-7-9-13-12(10-8-11-18)17(16(5,6)20-13)14(19)21-15(2,3)4/h7,12-13,18H,1,8-11H2,2-6H3/t12-,13+/m0/s1
InChIKeyIJDJTMXVKKEMAU-QWHCGFSZSA-N
XLogP3.08
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-(3-hydroxypropyl)-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(3-hydroxypropyl)-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate (CID 102193998) is tert-butyl (4S,5R)-4-(3-hydroxypropyl)-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(3-hydroxypropyl)-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(3-hydroxypropyl)-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate is C=CC[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CCCO.
What is the InChIKey of tert-butyl (4S,5R)-4-(3-hydroxypropyl)-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is IJDJTMXVKKEMAU-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H29NO4/c1-7-9-13-12(10-8-11-18)17(16(5,6)20-13)14(19)21-15(2,3)4/h7,12-13,18H,1,8-11H2,2-6H3/t12-,13+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-4-(3-hydroxypropyl)-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(3-hydroxypropyl)-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 299.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-(3-hydroxypropyl)-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 102193998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).