2-[1-[(2S)-2,4-dimethylpent-4-enoyl]piperidin-4-yl]acetic acid

C14H23NO3 — CID 164643045

IUPAC2-[1-[(2S)-2,4-dimethylpent-4-enoyl]piperidin-4-yl]acetic acid
SMILESC=C(C)C[C@H](C)C(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C14H23NO3/c1-10(2)8-11(3)14(18)15-6-4-12(5-7-15)9-13(16)17/h11-12H,1,4-9H2,2-3H3,(H,16,17)/t11-/m0/s1
InChIKeyNHRXJILMMPKINB-NSHDSACASA-N
MW253.34 g/mol
LogP2.30
Rot. Bonds5

About 2-[1-[(2S)-2,4-dimethylpent-4-enoyl]piperidin-4-yl]acetic acid

2-[1-[(2S)-2,4-dimethylpent-4-enoyl]piperidin-4-yl]acetic acid (PubChem CID 164643045) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 2-[1-[(2S)-2,4-dimethylpent-4-enoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2S)-2,4-dimethylpent-4-enoyl]piperidin-4-yl]acetic acid
PubChem CID164643045
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name2-[1-[(2S)-2,4-dimethylpent-4-enoyl]piperidin-4-yl]acetic acid
SMILESC=C(C)C[C@H](C)C(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C14H23NO3/c1-10(2)8-11(3)14(18)15-6-4-12(5-7-15)9-13(16)17/h11-12H,1,4-9H2,2-3H3,(H,16,17)/t11-/m0/s1
InChIKeyNHRXJILMMPKINB-NSHDSACASA-N
XLogP2.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[1-[(2S)-2,4-dimethylpent-4-enoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[(2S)-2,4-dimethylpent-4-enoyl]piperidin-4-yl]acetic acid (CID 164643045) is 2-[1-[(2S)-2,4-dimethylpent-4-enoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2S)-2,4-dimethylpent-4-enoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(2S)-2,4-dimethylpent-4-enoyl]piperidin-4-yl]acetic acid is C=C(C)C[C@H](C)C(=O)N1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[(2S)-2,4-dimethylpent-4-enoyl]piperidin-4-yl]acetic acid?
The InChIKey is NHRXJILMMPKINB-NSHDSACASA-N. The full InChI is InChI=1S/C14H23NO3/c1-10(2)8-11(3)14(18)15-6-4-12(5-7-15)9-13(16)17/h11-12H,1,4-9H2,2-3H3,(H,16,17)/t11-/m0/s1.
What are the key properties of 2-[1-[(2S)-2,4-dimethylpent-4-enoyl]piperidin-4-yl]acetic acid?
2-[1-[(2S)-2,4-dimethylpent-4-enoyl]piperidin-4-yl]acetic acid has a molecular weight of 253.34 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-2,4-dimethylpent-4-enoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 164643045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).