[4-(4-carboxypiperidine-1-carbonyl)oxy-4-methylpentyl]-trimethylazanium

C16H31N2O4+ — CID 59582319

IUPAC[4-(4-carboxypiperidine-1-carbonyl)oxy-4-methylpentyl]-trimethylazanium
SMILESCC(C)(CCC[N+](C)(C)C)OC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C16H30N2O4/c1-16(2,9-6-12-18(3,4)5)22-15(21)17-10-7-13(8-11-17)14(19)20/h13H,6-12H2,1-5H3/p+1
InChIKeyPONUGTAMHNROLA-UHFFFAOYSA-O
MW315.43 g/mol
LogP2.18
Rot. Bonds6

About [4-(4-carboxypiperidine-1-carbonyl)oxy-4-methylpentyl]-trimethylazanium

[4-(4-carboxypiperidine-1-carbonyl)oxy-4-methylpentyl]-trimethylazanium (PubChem CID 59582319) has the molecular formula C16H31N2O4+ and a molecular weight of 315.43 g/mol. Its IUPAC name is [4-(4-carboxypiperidine-1-carbonyl)oxy-4-methylpentyl]-trimethylazanium.

Molecular Properties

Compound Name[4-(4-carboxypiperidine-1-carbonyl)oxy-4-methylpentyl]-trimethylazanium
PubChem CID59582319
Molecular FormulaC16H31N2O4+
Molecular Weight315.43 g/mol
Exact Mass315.23
IUPAC Name[4-(4-carboxypiperidine-1-carbonyl)oxy-4-methylpentyl]-trimethylazanium
SMILESCC(C)(CCC[N+](C)(C)C)OC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C16H30N2O4/c1-16(2,9-6-12-18(3,4)5)22-15(21)17-10-7-13(8-11-17)14(19)20/h13H,6-12H2,1-5H3/p+1
InChIKeyPONUGTAMHNROLA-UHFFFAOYSA-O
XLogP2.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-N-Boc-4-Piperidinecarboxylic acid methyl ester
CID 392870
1-(tert-Butoxycarbonyl)-4-piperidinecarboxylic acid
CID 392871
1-Tert-butyl 4-ethyl piperidine-1,4-dicarboxylate
CID 2758812
1-(Methoxycarbonyl)piperidine-4-carboxylic acid
CID 1490569
1-(Ethoxycarbonyl)-4-piperidinecarboxylic Acid
CID 6618886
3-(1-((Tert-butoxy)carbonyl)piperidin-4-yl)propanoic acid
CID 1512540
1-[(Tert-butoxy)carbonyl]-4-methylpiperidine-4-carboxylic acid
CID 23282848
2-(1-((Tert-butoxy)carbonyl)piperidin-3-yl)acetic acid
CID 4115028
rac-(3R,4R)-1-[(tert-butoxy)carbonyl]-3-methylpiperidine-4-carboxylic acid
CID 1502006
(S)-2-(1-(tert-butoxycarbonyl)piperidin-3-yl)acetic acid
CID 1502084
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 1502085
N-Boc-3-methyl-4-piperidinecarboxylic acid
CID 4248616

Frequently Asked Questions

What is the IUPAC name of [4-(4-carboxypiperidine-1-carbonyl)oxy-4-methylpentyl]-trimethylazanium?
The IUPAC name of [4-(4-carboxypiperidine-1-carbonyl)oxy-4-methylpentyl]-trimethylazanium (CID 59582319) is [4-(4-carboxypiperidine-1-carbonyl)oxy-4-methylpentyl]-trimethylazanium.
What is the SMILES notation for [4-(4-carboxypiperidine-1-carbonyl)oxy-4-methylpentyl]-trimethylazanium?
The canonical SMILES for [4-(4-carboxypiperidine-1-carbonyl)oxy-4-methylpentyl]-trimethylazanium is CC(C)(CCC[N+](C)(C)C)OC(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of [4-(4-carboxypiperidine-1-carbonyl)oxy-4-methylpentyl]-trimethylazanium?
The InChIKey is PONUGTAMHNROLA-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H30N2O4/c1-16(2,9-6-12-18(3,4)5)22-15(21)17-10-7-13(8-11-17)14(19)20/h13H,6-12H2,1-5H3/p+1.
What are the key properties of [4-(4-carboxypiperidine-1-carbonyl)oxy-4-methylpentyl]-trimethylazanium?
[4-(4-carboxypiperidine-1-carbonyl)oxy-4-methylpentyl]-trimethylazanium has a molecular weight of 315.43 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-carboxypiperidine-1-carbonyl)oxy-4-methylpentyl]-trimethylazanium is sourced from PubChem (CID 59582319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).