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

C15H27NO4 — CID 68522645

IUPAC(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pentylpyrrolidine-2-carboxylic acid
SMILESCCCCC[C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H27NO4/c1-5-6-7-8-11-9-12(13(17)18)16(10-11)14(19)20-15(2,3)4/h11-12H,5-10H2,1-4H3,(H,17,18)/t11-,12+/m1/s1
InChIKeyMNCALNNQBLUMTR-NEPJUHHUSA-N
MW285.38 g/mol
LogP3.28
Rot. Bonds5

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

(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pentylpyrrolidine-2-carboxylic acid (PubChem CID 68522645) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pentylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pentylpyrrolidine-2-carboxylic acid
PubChem CID68522645
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pentylpyrrolidine-2-carboxylic acid
SMILESCCCCC[C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H27NO4/c1-5-6-7-8-11-9-12(13(17)18)16(10-11)14(19)20-15(2,3)4/h11-12H,5-10H2,1-4H3,(H,17,18)/t11-,12+/m1/s1
InChIKeyMNCALNNQBLUMTR-NEPJUHHUSA-N
XLogP3.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-pentylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pentylpyrrolidine-2-carboxylic acid (CID 68522645) is (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pentylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pentylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pentylpyrrolidine-2-carboxylic acid is CCCCC[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-pentylpyrrolidine-2-carboxylic acid?
The InChIKey is MNCALNNQBLUMTR-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H27NO4/c1-5-6-7-8-11-9-12(13(17)18)16(10-11)14(19)20-15(2,3)4/h11-12H,5-10H2,1-4H3,(H,17,18)/t11-,12+/m1/s1.
What are the key properties of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pentylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pentylpyrrolidine-2-carboxylic acid has a molecular weight of 285.38 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pentylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68522645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).