2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(diethylazaniumyl)ethyl]piperidin-4-yl]acetate

C17H30N2O3 — CID 25312551

IUPAC2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(diethylazaniumyl)ethyl]piperidin-4-yl]acetate
SMILESCC[NH+](CC)CC[C@H]1CN(C(=O)C2CC2)CC[C@H]1CC(=O)[O-]
InChIInChI=1S/C17H30N2O3/c1-3-18(4-2)9-7-15-12-19(17(22)13-5-6-13)10-8-14(15)11-16(20)21/h13-15H,3-12H2,1-2H3,(H,20,21)/t14-,15-/m0/s1
InChIKeyNMQMJTCABBDTRF-GJZGRUSLSA-N
MW310.44 g/mol
LogP-0.68
Rot. Bonds8

About 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(diethylazaniumyl)ethyl]piperidin-4-yl]acetate

2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(diethylazaniumyl)ethyl]piperidin-4-yl]acetate (PubChem CID 25312551) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(diethylazaniumyl)ethyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Name2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(diethylazaniumyl)ethyl]piperidin-4-yl]acetate
PubChem CID25312551
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Name2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(diethylazaniumyl)ethyl]piperidin-4-yl]acetate
SMILESCC[NH+](CC)CC[C@H]1CN(C(=O)C2CC2)CC[C@H]1CC(=O)[O-]
InChIInChI=1S/C17H30N2O3/c1-3-18(4-2)9-7-15-12-19(17(22)13-5-6-13)10-8-14(15)11-16(20)21/h13-15H,3-12H2,1-2H3,(H,20,21)/t14-,15-/m0/s1
InChIKeyNMQMJTCABBDTRF-GJZGRUSLSA-N
XLogP-0.68
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate
CID 28959536
2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate
CID 25312574
(3-amino-4-ethylpiperidin-1-yl)-cyclopropylmethanone
CID 165441018
2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(cyclopropanecarbonyl)piperidin-4-yl]acetate
CID 28959649
(3-amino-4-ethylpiperidin-1-yl)-cyclopentylmethanone
CID 165439908
2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(cyclobutanecarbonyl)piperidin-4-yl]acetate
CID 28959653
2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylazaniumyl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate
CID 28959551
2-[1-(cyclohexanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid
CID 74576718
2-[(3S,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 163119144
cyclopropyl-[(3R)-3-ethylpiperidin-1-yl]methanone
CID 176933785
4-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 63782669
2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 25313090

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(diethylazaniumyl)ethyl]piperidin-4-yl]acetate?
The IUPAC name of 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(diethylazaniumyl)ethyl]piperidin-4-yl]acetate (CID 25312551) is 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(diethylazaniumyl)ethyl]piperidin-4-yl]acetate.
What is the SMILES notation for 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(diethylazaniumyl)ethyl]piperidin-4-yl]acetate?
The canonical SMILES for 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(diethylazaniumyl)ethyl]piperidin-4-yl]acetate is CC[NH+](CC)CC[C@H]1CN(C(=O)C2CC2)CC[C@H]1CC(=O)[O-].
What is the InChIKey of 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(diethylazaniumyl)ethyl]piperidin-4-yl]acetate?
The InChIKey is NMQMJTCABBDTRF-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-3-18(4-2)9-7-15-12-19(17(22)13-5-6-13)10-8-14(15)11-16(20)21/h13-15H,3-12H2,1-2H3,(H,20,21)/t14-,15-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(diethylazaniumyl)ethyl]piperidin-4-yl]acetate?
2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(diethylazaniumyl)ethyl]piperidin-4-yl]acetate has a molecular weight of 310.44 g/mol, XLogP of -0.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(diethylazaniumyl)ethyl]piperidin-4-yl]acetate is sourced from PubChem (CID 25312551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).