ethyl (3S)-1-[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]piperidine-3-carboxylate

C16H24N2O3S — CID 98490889

IUPACethyl (3S)-1-[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN([C@H](C)C(=O)NCc2cccs2)C1
InChIInChI=1S/C16H24N2O3S/c1-3-21-16(20)13-6-4-8-18(11-13)12(2)15(19)17-10-14-7-5-9-22-14/h5,7,9,12-13H,3-4,6,8,10-11H2,1-2H3,(H,17,19)/t12-,13+/m1/s1
InChIKeyPVCDTUDWWYONGC-OLZOCXBDSA-N
MW324.45 g/mol
LogP2.03
Rot. Bonds6

About ethyl (3S)-1-[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]piperidine-3-carboxylate

ethyl (3S)-1-[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]piperidine-3-carboxylate (PubChem CID 98490889) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is ethyl (3S)-1-[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]piperidine-3-carboxylate
PubChem CID98490889
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Nameethyl (3S)-1-[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN([C@H](C)C(=O)NCc2cccs2)C1
InChIInChI=1S/C16H24N2O3S/c1-3-21-16(20)13-6-4-8-18(11-13)12(2)15(19)17-10-14-7-5-9-22-14/h5,7,9,12-13H,3-4,6,8,10-11H2,1-2H3,(H,17,19)/t12-,13+/m1/s1
InChIKeyPVCDTUDWWYONGC-OLZOCXBDSA-N
XLogP2.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (3S)-1-[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993757
ethyl (3R)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 81338323
ethyl (3S)-1-[1-(carbamoylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 81360759
ethyl (3R)-1-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]piperidine-3-carboxylate
CID 27069320
ethyl 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperidine-3-carboxylate
CID 60676295
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 111543644
ethyl 1-(thiophen-2-ylmethylcarbamoyl)piperidine-4-carboxylate
CID 47125519
(2R)-2-(4-methylpiperidin-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 9444129
(2S)-2-(4-hydroxypiperidin-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 27070191
ethyl (3S)-1-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylate
CID 98764431
ethyl 1-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 46800902
2-[3-(ethoxymethyl)piperidin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 56790234

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]piperidine-3-carboxylate (CID 98490889) is ethyl (3S)-1-[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN([C@H](C)C(=O)NCc2cccs2)C1.
What is the InChIKey of ethyl (3S)-1-[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]piperidine-3-carboxylate?
The InChIKey is PVCDTUDWWYONGC-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-3-21-16(20)13-6-4-8-18(11-13)12(2)15(19)17-10-14-7-5-9-22-14/h5,7,9,12-13H,3-4,6,8,10-11H2,1-2H3,(H,17,19)/t12-,13+/m1/s1.
What are the key properties of ethyl (3S)-1-[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]piperidine-3-carboxylate?
ethyl (3S)-1-[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]piperidine-3-carboxylate has a molecular weight of 324.45 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 98490889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).