4-hept-6-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

C18H31NO4 — CID 107007933

IUPAC4-hept-6-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESC=CCCCCCC1(C(=O)O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H31NO4/c1-5-6-7-8-9-10-18(15(20)21)11-13-19(14-12-18)16(22)23-17(2,3)4/h5H,1,6-14H2,2-4H3,(H,20,21)
InChIKeyXAKYLINGAFSODU-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.22
Rot. Bonds7

About 4-hept-6-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

4-hept-6-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 107007933) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is 4-hept-6-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-hept-6-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
PubChem CID107007933
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name4-hept-6-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESC=CCCCCCC1(C(=O)O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H31NO4/c1-5-6-7-8-9-10-18(15(20)21)11-13-19(14-12-18)16(22)23-17(2,3)4/h5H,1,6-14H2,2-4H3,(H,20,21)
InChIKeyXAKYLINGAFSODU-UHFFFAOYSA-N
XLogP4.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(But-3-en-1-yl)-1-((tert-butoxy)carbonyl)piperidine-4-carboxylic acid
CID 53417926
Tert-butyl 2-but-3-enyl-2-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate
CID 138963833
2-{1-[(Tert-butoxy)carbonyl]-3-(1-fluoroethenyl)piperidin-3-yl}acetic acid
CID 165483698
Methyl 4-(pent-4-en-1-yl)-1-(tert-butoxycarbonyl)piperidine-4-carboxylate
CID 11232181
3-Methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]but-3-enoic acid
CID 19781433
1-(1,1-Dimethylethyl) 4-(2-cyclohexen-1-yl)-1,4-piperidinedicarboxylate
CID 21061042
4-(1-Methylcyclohex-2-en-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 21061043
(2S)-3-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]but-3-enoic acid
CID 22848712
2-[2-[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pent-4-enoic acid
CID 57055169
(2R)-2-(2-oxo-2-piperidin-1-ylethyl)non-8-enoic acid
CID 57581843
Tert-butyl 3-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate
CID 58913409
4-(2-Methyl-allyl)-piperidine-1,4-dicarboxylic acid mono-tert-butyl ester
CID 59527827

Frequently Asked Questions

What is the IUPAC name of 4-hept-6-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-hept-6-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 107007933) is 4-hept-6-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-hept-6-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-hept-6-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is C=CCCCCCC1(C(=O)O)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 4-hept-6-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The InChIKey is XAKYLINGAFSODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4/c1-5-6-7-8-9-10-18(15(20)21)11-13-19(14-12-18)16(22)23-17(2,3)4/h5H,1,6-14H2,2-4H3,(H,20,21).
What are the key properties of 4-hept-6-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
4-hept-6-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 325.45 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hept-6-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 107007933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).