(2-methylpropan-2-yl)oxycarbonyl 4-ethynyl-4-hydroxypyrrolidine-2-carboxylate

C12H17NO5 — CID 87481183

IUPAC(2-methylpropan-2-yl)oxycarbonyl 4-ethynyl-4-hydroxypyrrolidine-2-carboxylate
SMILESC#CC1(O)CNC(C(=O)OC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H17NO5/c1-5-12(16)6-8(13-7-12)9(14)17-10(15)18-11(2,3)4/h1,8,13,16H,6-7H2,2-4H3
InChIKeySSLXLZKPPKACMQ-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.19
Rot. Bonds1

About (2-methylpropan-2-yl)oxycarbonyl 4-ethynyl-4-hydroxypyrrolidine-2-carboxylate

(2-methylpropan-2-yl)oxycarbonyl 4-ethynyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 87481183) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxycarbonyl 4-ethynyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxycarbonyl 4-ethynyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID87481183
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name(2-methylpropan-2-yl)oxycarbonyl 4-ethynyl-4-hydroxypyrrolidine-2-carboxylate
SMILESC#CC1(O)CNC(C(=O)OC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H17NO5/c1-5-12(16)6-8(13-7-12)9(14)17-10(15)18-11(2,3)4/h1,8,13,16H,6-7H2,2-4H3
InChIKeySSLXLZKPPKACMQ-UHFFFAOYSA-N
XLogP0.19
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxycarbonyl 4-ethynyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (2-methylpropan-2-yl)oxycarbonyl 4-ethynyl-4-hydroxypyrrolidine-2-carboxylate (CID 87481183) is (2-methylpropan-2-yl)oxycarbonyl 4-ethynyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for (2-methylpropan-2-yl)oxycarbonyl 4-ethynyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (2-methylpropan-2-yl)oxycarbonyl 4-ethynyl-4-hydroxypyrrolidine-2-carboxylate is C#CC1(O)CNC(C(=O)OC(=O)OC(C)(C)C)C1.
What is the InChIKey of (2-methylpropan-2-yl)oxycarbonyl 4-ethynyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is SSLXLZKPPKACMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-5-12(16)6-8(13-7-12)9(14)17-10(15)18-11(2,3)4/h1,8,13,16H,6-7H2,2-4H3.
What are the key properties of (2-methylpropan-2-yl)oxycarbonyl 4-ethynyl-4-hydroxypyrrolidine-2-carboxylate?
(2-methylpropan-2-yl)oxycarbonyl 4-ethynyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 255.27 g/mol, XLogP of 0.19, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxycarbonyl 4-ethynyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 87481183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).