2-[(3R,4R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid

C14H23NO4 — CID 11448588

IUPAC2-[(3R,4R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
SMILESC=C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1CC(=O)O
InChIInChI=1S/C14H23NO4/c1-5-10-9-15(13(18)19-14(2,3)4)7-6-11(10)8-12(16)17/h5,10-11H,1,6-9H2,2-4H3,(H,16,17)/t10-,11+/m0/s1
InChIKeyKTJUYAJAEKYFNH-WDEREUQCSA-N
MW269.34 g/mol
LogP2.52
Rot. Bonds3

About 2-[(3R,4R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid

2-[(3R,4R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid (PubChem CID 11448588) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-[(3R,4R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
PubChem CID11448588
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name2-[(3R,4R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
SMILESC=C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1CC(=O)O
InChIInChI=1S/C14H23NO4/c1-5-10-9-15(13(18)19-14(2,3)4)7-6-11(10)8-12(16)17/h5,10-11H,1,6-9H2,2-4H3,(H,16,17)/t10-,11+/m0/s1
InChIKeyKTJUYAJAEKYFNH-WDEREUQCSA-N
XLogP2.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate
CID 129095066
2-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]acetic acid
CID 83489039
tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane
CID 145330639
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 4115028
tert-butyl (3S)-3-pent-4-enoylpyrrolidine-1-carboxylate
CID 165468774
tert-butyl 3-(1,1-difluoropent-4-enyl)pyrrolidine-1-carboxylate
CID 146425628
tert-butyl (3R)-3-(1,1-difluoropent-4-enyl)pyrrolidine-1-carboxylate
CID 146425699
tert-butyl 4-prop-2-enylpiperidine-1-carboxylate
CID 11117722
tert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid
CID 143706686
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,4-dicarboxylic acid
CID 20599053
tert-butyl (3R)-3-but-3-enylpiperidine-1-carboxylate
CID 124585421
tert-butyl 4-(2-ethoxy-2-oxoethyl)-3-hydroxypiperidine-1-carboxylate
CID 156745703

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid (CID 11448588) is 2-[(3R,4R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid is C=C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(3R,4R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid?
The InChIKey is KTJUYAJAEKYFNH-WDEREUQCSA-N. The full InChI is InChI=1S/C14H23NO4/c1-5-10-9-15(13(18)19-14(2,3)4)7-6-11(10)8-12(16)17/h5,10-11H,1,6-9H2,2-4H3,(H,16,17)/t10-,11+/m0/s1.
What are the key properties of 2-[(3R,4R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid?
2-[(3R,4R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid has a molecular weight of 269.34 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 11448588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).