(2S)-2-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C14H23NO4 — CID 15816897

IUPAC(2S)-2-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESC=CCC[C@@]1(C(=O)O)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-5-6-8-14(11(16)17)9-7-10-15(14)12(18)19-13(2,3)4/h5H,1,6-10H2,2-4H3,(H,16,17)/t14-/m0/s1
InChIKeyBUGIOCVKVVUENW-AWEZNQCLSA-N
MW269.34 g/mol
LogP2.81
Rot. Bonds4

About (2S)-2-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S)-2-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 15816897) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is (2S)-2-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID15816897
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name(2S)-2-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESC=CCC[C@@]1(C(=O)O)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-5-6-8-14(11(16)17)9-7-10-15(14)12(18)19-13(2,3)4/h5H,1,6-10H2,2-4H3,(H,16,17)/t14-/m0/s1
InChIKeyBUGIOCVKVVUENW-AWEZNQCLSA-N
XLogP2.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-2-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 15816897) is (2S)-2-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is C=CCC[C@@]1(C(=O)O)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BUGIOCVKVVUENW-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H23NO4/c1-5-6-8-14(11(16)17)9-7-10-15(14)12(18)19-13(2,3)4/h5H,1,6-10H2,2-4H3,(H,16,17)/t14-/m0/s1.
What are the key properties of (2S)-2-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S)-2-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 15816897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).