ethyl (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate

C17H30N3O4+ — CID 9444832

IUPACethyl (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+]([C@@H](C)C(=O)NC(=O)NC2CCCC2)C1
InChIInChI=1S/C17H29N3O4/c1-3-24-16(22)13-7-6-10-20(11-13)12(2)15(21)19-17(23)18-14-8-4-5-9-14/h12-14H,3-11H2,1-2H3,(H2,18,19,21,23)/p+1/t12-,13-/m0/s1
InChIKeyFLGFMHURZGCWOU-STQMWFEESA-O
MW340.44 g/mol
LogP0.00
Rot. Bonds5

About ethyl (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate

ethyl (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate (PubChem CID 9444832) has the molecular formula C17H30N3O4+ and a molecular weight of 340.44 g/mol. Its IUPAC name is ethyl (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
PubChem CID9444832
Molecular FormulaC17H30N3O4+
Molecular Weight340.44 g/mol
Exact Mass340.22
IUPAC Nameethyl (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+]([C@@H](C)C(=O)NC(=O)NC2CCCC2)C1
InChIInChI=1S/C17H29N3O4/c1-3-24-16(22)13-7-6-10-20(11-13)12(2)15(21)19-17(23)18-14-8-4-5-9-14/h12-14H,3-11H2,1-2H3,(H2,18,19,21,23)/p+1/t12-,13-/m0/s1
InChIKeyFLGFMHURZGCWOU-STQMWFEESA-O
XLogP0.00
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate (CID 9444832) is ethyl (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@H]1CCC[NH+]([C@@H](C)C(=O)NC(=O)NC2CCCC2)C1.
What is the InChIKey of ethyl (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The InChIKey is FLGFMHURZGCWOU-STQMWFEESA-O. The full InChI is InChI=1S/C17H29N3O4/c1-3-24-16(22)13-7-6-10-20(11-13)12(2)15(21)19-17(23)18-14-8-4-5-9-14/h12-14H,3-11H2,1-2H3,(H2,18,19,21,23)/p+1/t12-,13-/m0/s1.
What are the key properties of ethyl (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
ethyl (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate has a molecular weight of 340.44 g/mol, XLogP of 0.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 9444832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).