4-[cyclopropyl(dimethyl)azaniumyl]butanoate

C9H17NO2 — CID 90655214

IUPAC4-[cyclopropyl(dimethyl)azaniumyl]butanoate
SMILESC[N+](C)(CCCC(=O)[O-])C1CC1
InChIInChI=1S/C9H17NO2/c1-10(2,8-5-6-8)7-3-4-9(11)12/h8H,3-7H2,1-2H3
InChIKeyNURRUWKKFVPFME-UHFFFAOYSA-N
MW171.24 g/mol
LogP-0.24
Rot. Bonds5

About 4-[cyclopropyl(dimethyl)azaniumyl]butanoate

4-[cyclopropyl(dimethyl)azaniumyl]butanoate (PubChem CID 90655214) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 4-[cyclopropyl(dimethyl)azaniumyl]butanoate.

Molecular Properties

Compound Name4-[cyclopropyl(dimethyl)azaniumyl]butanoate
PubChem CID90655214
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name4-[cyclopropyl(dimethyl)azaniumyl]butanoate
SMILESC[N+](C)(CCCC(=O)[O-])C1CC1
InChIInChI=1S/C9H17NO2/c1-10(2,8-5-6-8)7-3-4-9(11)12/h8H,3-7H2,1-2H3
InChIKeyNURRUWKKFVPFME-UHFFFAOYSA-N
XLogP-0.24
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(Trimethylammonio)pentanoate
CID 90655245
4-[Cyclobutyl(dimethyl)azaniumyl]butanoate
CID 90655216
4-[Ethyl(dimethyl)ammonio]butanoate
CID 51347808
4-[Dimethyl(propan-2-yl)azaniumyl]butanoate
CID 90655229
4-[Diethyl(methyl)azaniumyl]butanoate
CID 90655208
4-[Butyl(dimethyl)azaniumyl]butanoate
CID 90655211
4-[Cyclopentyl(dimethyl)azaniumyl]butanoate
CID 90655218
4-[Cyclopropylmethyl(dimethyl)azaniumyl]butanoate
CID 90655220
4-[Dimethyl(propyl)azaniumyl]butanoate
CID 90655225
4-(Methyl(propan-2-yl)amino)butanoic acid hydrochloride
CID 165675460
Methyl 4-(diethylamino)butanoate
CID 44910
4-(Isopropyl(methyl)amino)butanoic acid
CID 21027685

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(dimethyl)azaniumyl]butanoate?
The IUPAC name of 4-[cyclopropyl(dimethyl)azaniumyl]butanoate (CID 90655214) is 4-[cyclopropyl(dimethyl)azaniumyl]butanoate.
What is the SMILES notation for 4-[cyclopropyl(dimethyl)azaniumyl]butanoate?
The canonical SMILES for 4-[cyclopropyl(dimethyl)azaniumyl]butanoate is C[N+](C)(CCCC(=O)[O-])C1CC1.
What is the InChIKey of 4-[cyclopropyl(dimethyl)azaniumyl]butanoate?
The InChIKey is NURRUWKKFVPFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-10(2,8-5-6-8)7-3-4-9(11)12/h8H,3-7H2,1-2H3.
What are the key properties of 4-[cyclopropyl(dimethyl)azaniumyl]butanoate?
4-[cyclopropyl(dimethyl)azaniumyl]butanoate has a molecular weight of 171.24 g/mol, XLogP of -0.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(dimethyl)azaniumyl]butanoate is sourced from PubChem (CID 90655214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).