(2S)-3-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]but-3-enoic acid

C17H29NO4 — CID 22848712

IUPAC(2S)-3-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]but-3-enoic acid
SMILESC=C(C)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C17H29NO4/c1-12(2)14(15(19)20)7-6-13-8-10-18(11-9-13)16(21)22-17(3,4)5/h13-14H,1,6-11H2,2-5H3,(H,19,20)
InChIKeyRIZFRUCFVZIMRI-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.69
Rot. Bonds5

About (2S)-3-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]but-3-enoic acid

(2S)-3-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]but-3-enoic acid (PubChem CID 22848712) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is (2S)-3-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]but-3-enoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]but-3-enoic acid
PubChem CID22848712
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name(2S)-3-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]but-3-enoic acid
SMILESC=C(C)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C17H29NO4/c1-12(2)14(15(19)20)7-6-13-8-10-18(11-9-13)16(21)22-17(3,4)5/h13-14H,1,6-11H2,2-5H3,(H,19,20)
InChIKeyRIZFRUCFVZIMRI-UHFFFAOYSA-N
XLogP3.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.69
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)-3-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]but-3-enoic acid?
The IUPAC name of (2S)-3-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]but-3-enoic acid (CID 22848712) is (2S)-3-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]but-3-enoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]but-3-enoic acid?
The canonical SMILES for (2S)-3-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]but-3-enoic acid is C=C(C)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]but-3-enoic acid?
The InChIKey is RIZFRUCFVZIMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-12(2)14(15(19)20)7-6-13-8-10-18(11-9-13)16(21)22-17(3,4)5/h13-14H,1,6-11H2,2-5H3,(H,19,20).
What are the key properties of (2S)-3-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]but-3-enoic acid?
(2S)-3-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]but-3-enoic acid has a molecular weight of 311.42 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]but-3-enoic acid is sourced from PubChem (CID 22848712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).