1-[hex-5-enyl(methyl)carbamoyl]-4-propan-2-ylpiperidine-2-carboxylic acid

C17H30N2O3 — CID 90788436

IUPAC1-[hex-5-enyl(methyl)carbamoyl]-4-propan-2-ylpiperidine-2-carboxylic acid
SMILESC=CCCCCN(C)C(=O)N1CCC(C(C)C)CC1C(=O)O
InChIInChI=1S/C17H30N2O3/c1-5-6-7-8-10-18(4)17(22)19-11-9-14(13(2)3)12-15(19)16(20)21/h5,13-15H,1,6-12H2,2-4H3,(H,20,21)
InChIKeyMXOBUXRVOCOHNS-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.22
Rot. Bonds7

About 1-[hex-5-enyl(methyl)carbamoyl]-4-propan-2-ylpiperidine-2-carboxylic acid

1-[hex-5-enyl(methyl)carbamoyl]-4-propan-2-ylpiperidine-2-carboxylic acid (PubChem CID 90788436) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-[hex-5-enyl(methyl)carbamoyl]-4-propan-2-ylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[hex-5-enyl(methyl)carbamoyl]-4-propan-2-ylpiperidine-2-carboxylic acid
PubChem CID90788436
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Name1-[hex-5-enyl(methyl)carbamoyl]-4-propan-2-ylpiperidine-2-carboxylic acid
SMILESC=CCCCCN(C)C(=O)N1CCC(C(C)C)CC1C(=O)O
InChIInChI=1S/C17H30N2O3/c1-5-6-7-8-10-18(4)17(22)19-11-9-14(13(2)3)12-15(19)16(20)21/h5,13-15H,1,6-12H2,2-4H3,(H,20,21)
InChIKeyMXOBUXRVOCOHNS-UHFFFAOYSA-N
XLogP3.22
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[hex-5-enyl(methyl)carbamoyl]-4-propan-2-ylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[hex-5-enyl(methyl)carbamoyl]-4-propan-2-ylpiperidine-2-carboxylic acid (CID 90788436) is 1-[hex-5-enyl(methyl)carbamoyl]-4-propan-2-ylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[hex-5-enyl(methyl)carbamoyl]-4-propan-2-ylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[hex-5-enyl(methyl)carbamoyl]-4-propan-2-ylpiperidine-2-carboxylic acid is C=CCCCCN(C)C(=O)N1CCC(C(C)C)CC1C(=O)O.
What is the InChIKey of 1-[hex-5-enyl(methyl)carbamoyl]-4-propan-2-ylpiperidine-2-carboxylic acid?
The InChIKey is MXOBUXRVOCOHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-5-6-7-8-10-18(4)17(22)19-11-9-14(13(2)3)12-15(19)16(20)21/h5,13-15H,1,6-12H2,2-4H3,(H,20,21).
What are the key properties of 1-[hex-5-enyl(methyl)carbamoyl]-4-propan-2-ylpiperidine-2-carboxylic acid?
1-[hex-5-enyl(methyl)carbamoyl]-4-propan-2-ylpiperidine-2-carboxylic acid has a molecular weight of 310.44 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hex-5-enyl(methyl)carbamoyl]-4-propan-2-ylpiperidine-2-carboxylic acid is sourced from PubChem (CID 90788436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).