ethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate

C17H22ClFN2O3 — CID 8531980

IUPACethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN([C@@H](C)C(=O)Nc2ccc(F)cc2Cl)C1
InChIInChI=1S/C17H22ClFN2O3/c1-3-24-17(23)12-5-4-8-21(10-12)11(2)16(22)20-15-7-6-13(19)9-14(15)18/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,20,22)/t11-,12+/m0/s1
InChIKeyMSETZADMWUXNPC-NWDGAFQWSA-N
MW356.83 g/mol
LogP3.08
Rot. Bonds5

About ethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate

ethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate (PubChem CID 8531980) has the molecular formula C17H22ClFN2O3 and a molecular weight of 356.83 g/mol. Its IUPAC name is ethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
PubChem CID8531980
Molecular FormulaC17H22ClFN2O3
Molecular Weight356.83 g/mol
Exact Mass356.13
IUPAC Nameethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN([C@@H](C)C(=O)Nc2ccc(F)cc2Cl)C1
InChIInChI=1S/C17H22ClFN2O3/c1-3-24-17(23)12-5-4-8-21(10-12)11(2)16(22)20-15-7-6-13(19)9-14(15)18/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,20,22)/t11-,12+/m0/s1
InChIKeyMSETZADMWUXNPC-NWDGAFQWSA-N
XLogP3.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate (CID 8531980) is ethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN([C@@H](C)C(=O)Nc2ccc(F)cc2Cl)C1.
What is the InChIKey of ethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate?
The InChIKey is MSETZADMWUXNPC-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H22ClFN2O3/c1-3-24-17(23)12-5-4-8-21(10-12)11(2)16(22)20-15-7-6-13(19)9-14(15)18/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,20,22)/t11-,12+/m0/s1.
What are the key properties of ethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate?
ethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate has a molecular weight of 356.83 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 8531980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).