1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(1-hydroxyethenyl)pyrrolidine-1,3-dicarboxylate

C14H23NO5 — CID 90130611

IUPAC1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(1-hydroxyethenyl)pyrrolidine-1,3-dicarboxylate
SMILESC=C(O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)OCC
InChIInChI=1S/C14H23NO5/c1-6-19-12(17)11-8-15(7-10(11)9(2)16)13(18)20-14(3,4)5/h10-11,16H,2,6-8H2,1,3-5H3/t10-,11+/m1/s1
InChIKeyUSBFGXMDVJECRZ-MNOVXSKESA-N
MW285.34 g/mol
LogP2.10
Rot. Bonds3

About 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(1-hydroxyethenyl)pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(1-hydroxyethenyl)pyrrolidine-1,3-dicarboxylate (PubChem CID 90130611) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(1-hydroxyethenyl)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(1-hydroxyethenyl)pyrrolidine-1,3-dicarboxylate
PubChem CID90130611
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(1-hydroxyethenyl)pyrrolidine-1,3-dicarboxylate
SMILESC=C(O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)OCC
InChIInChI=1S/C14H23NO5/c1-6-19-12(17)11-8-15(7-10(11)9(2)16)13(18)20-14(3,4)5/h10-11,16H,2,6-8H2,1,3-5H3/t10-,11+/m1/s1
InChIKeyUSBFGXMDVJECRZ-MNOVXSKESA-N
XLogP2.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(1-hydroxyethenyl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(1-hydroxyethenyl)pyrrolidine-1,3-dicarboxylate (CID 90130611) is 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(1-hydroxyethenyl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(1-hydroxyethenyl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(1-hydroxyethenyl)pyrrolidine-1,3-dicarboxylate is C=C(O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)OCC.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(1-hydroxyethenyl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is USBFGXMDVJECRZ-MNOVXSKESA-N. The full InChI is InChI=1S/C14H23NO5/c1-6-19-12(17)11-8-15(7-10(11)9(2)16)13(18)20-14(3,4)5/h10-11,16H,2,6-8H2,1,3-5H3/t10-,11+/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(1-hydroxyethenyl)pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(1-hydroxyethenyl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 285.34 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(1-hydroxyethenyl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 90130611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).