ethyl (3R)-1-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate

C16H28N3O4+ — CID 8531967

IUPACethyl (3R)-1-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](CC(=O)NC(=O)NC2CCCC2)C1
InChIInChI=1S/C16H27N3O4/c1-2-23-15(21)12-6-5-9-19(10-12)11-14(20)18-16(22)17-13-7-3-4-8-13/h12-13H,2-11H2,1H3,(H2,17,18,20,22)/p+1/t12-/m1/s1
InChIKeyGPPRZVUHFGINTN-GFCCVEGCSA-O
MW326.42 g/mol
LogP-0.39
Rot. Bonds5

About ethyl (3R)-1-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate

ethyl (3R)-1-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate (PubChem CID 8531967) has the molecular formula C16H28N3O4+ and a molecular weight of 326.42 g/mol. Its IUPAC name is ethyl (3R)-1-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
PubChem CID8531967
Molecular FormulaC16H28N3O4+
Molecular Weight326.42 g/mol
Exact Mass326.21
IUPAC Nameethyl (3R)-1-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](CC(=O)NC(=O)NC2CCCC2)C1
InChIInChI=1S/C16H27N3O4/c1-2-23-15(21)12-6-5-9-19(10-12)11-14(20)18-16(22)17-13-7-3-4-8-13/h12-13H,2-11H2,1H3,(H2,17,18,20,22)/p+1/t12-/m1/s1
InChIKeyGPPRZVUHFGINTN-GFCCVEGCSA-O
XLogP-0.39
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate (CID 8531967) is ethyl (3R)-1-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@@H]1CCC[NH+](CC(=O)NC(=O)NC2CCCC2)C1.
What is the InChIKey of ethyl (3R)-1-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The InChIKey is GPPRZVUHFGINTN-GFCCVEGCSA-O. The full InChI is InChI=1S/C16H27N3O4/c1-2-23-15(21)12-6-5-9-19(10-12)11-14(20)18-16(22)17-13-7-3-4-8-13/h12-13H,2-11H2,1H3,(H2,17,18,20,22)/p+1/t12-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate?
ethyl (3R)-1-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate has a molecular weight of 326.42 g/mol, XLogP of -0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 8531967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).