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

C15H27NO4 — CID 176509033

IUPAC(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pentylpyrrolidine-2-carboxylic acid
SMILESCCCCC[C@@]1(C(=O)O)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-5-6-7-9-15(12(17)18)10-8-11-16(15)13(19)20-14(2,3)4/h5-11H2,1-4H3,(H,17,18)/t15-/m0/s1
InChIKeyYZOMQZQOLWLPLF-HNNXBMFYSA-N
MW285.38 g/mol
LogP3.42
Rot. Bonds5

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

(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pentylpyrrolidine-2-carboxylic acid (PubChem CID 176509033) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pentylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pentylpyrrolidine-2-carboxylic acid
PubChem CID176509033
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pentylpyrrolidine-2-carboxylic acid
SMILESCCCCC[C@@]1(C(=O)O)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-5-6-7-9-15(12(17)18)10-8-11-16(15)13(19)20-14(2,3)4/h5-11H2,1-4H3,(H,17,18)/t15-/m0/s1
InChIKeyYZOMQZQOLWLPLF-HNNXBMFYSA-N
XLogP3.42
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 ≤ 53.42
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)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pentylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pentylpyrrolidine-2-carboxylic acid (CID 176509033) is (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pentylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pentylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pentylpyrrolidine-2-carboxylic acid is CCCCC[C@@]1(C(=O)O)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pentylpyrrolidine-2-carboxylic acid?
The InChIKey is YZOMQZQOLWLPLF-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-5-6-7-9-15(12(17)18)10-8-11-16(15)13(19)20-14(2,3)4/h5-11H2,1-4H3,(H,17,18)/t15-/m0/s1.
What are the key properties of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pentylpyrrolidine-2-carboxylic acid?
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pentylpyrrolidine-2-carboxylic acid has a molecular weight of 285.38 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-pentylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 176509033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).