(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid

C13H21NO5 — CID 66853728

IUPAC(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid
SMILESC=CCO[C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO5/c1-5-6-18-9-7-10(11(15)16)14(8-9)12(17)19-13(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,15,16)/t9-,10+/m1/s1
InChIKeyBLBHRAKGKXHIAB-ZJUUUORDSA-N
MW271.31 g/mol
LogP1.65
Rot. Bonds4

About (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid (PubChem CID 66853728) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid
PubChem CID66853728
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid
SMILESC=CCO[C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO5/c1-5-6-18-9-7-10(11(15)16)14(8-9)12(17)19-13(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,15,16)/t9-,10+/m1/s1
InChIKeyBLBHRAKGKXHIAB-ZJUUUORDSA-N
XLogP1.65
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.65
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 (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid (CID 66853728) is (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid is C=CCO[C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid?
The InChIKey is BLBHRAKGKXHIAB-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H21NO5/c1-5-6-18-9-7-10(11(15)16)14(8-9)12(17)19-13(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,15,16)/t9-,10+/m1/s1.
What are the key properties of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid has a molecular weight of 271.31 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66853728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).