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

C17H29N3O4 — CID 9444833

IUPACethyl (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN([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)/t12-,13-/m0/s1
InChIKeyFLGFMHURZGCWOU-STQMWFEESA-N
MW339.44 g/mol
LogP1.42
Rot. Bonds5

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

ethyl (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate (PubChem CID 9444833) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
PubChem CID9444833
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Nameethyl (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN([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)/t12-,13-/m0/s1
InChIKeyFLGFMHURZGCWOU-STQMWFEESA-N
XLogP1.42
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl (3R)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]piperidin-1-ium-3-carboxylate
CID 40032010
1-[2-(Cyclopropylamino)-2-keto-ethyl]nipecotic acid ethyl ester;oxalic acid
CID 653880
ethyl (3S)-1-[3-(cyclopentylcarbamoylamino)-3-oxopropyl]piperidine-3-carboxylate
CID 31696793
ethyl (3S)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxylate
CID 40032015
ethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-3-carboxylate
CID 8561420
ethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-3-carboxylate
CID 8561421
Ethyl 1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxylate
CID 47104651
Methyl 1-(2-acetamido-3-methylbutanoyl)piperidine-3-carboxylate
CID 78919163
ethyl (3R)-1-(cyclopentylcarbamoyl)piperidine-3-carboxylate
CID 81329492
ethyl (3R)-1-[2-(cyclopentylamino)-2-oxoacetyl]piperidine-3-carboxylate
CID 138480045
2-(Butoxycarbonylamino)-1-cyclopentylpiperidine-3-carboxylic acid
CID 149937223
ethyl (3S)-1-[2-(cyclopropylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 1459314

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate (CID 9444833) is ethyl (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN([C@@H](C)C(=O)NC(=O)NC2CCCC2)C1.
What is the InChIKey of ethyl (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate?
The InChIKey is FLGFMHURZGCWOU-STQMWFEESA-N. 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)/t12-,13-/m0/s1.
What are the key properties of ethyl (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate?
ethyl (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 9444833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).