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

C24H31N2O3+ — CID 8532130

IUPACethyl (3R)-1-[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C24H30N2O3/c1-3-29-24(28)21-15-10-16-26(17-21)18(2)23(27)25-22(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-14,18,21-22H,3,10,15-17H2,1-2H3,(H,25,27)/p+1/t18-,21+/m0/s1
InChIKeyXWIIZZNJNMVLTP-GHTZIAJQSA-O
MW395.52 g/mol
LogP2.14
Rot. Bonds7

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

ethyl (3R)-1-[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate (PubChem CID 8532130) has the molecular formula C24H31N2O3+ and a molecular weight of 395.52 g/mol. Its IUPAC name is ethyl (3R)-1-[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
PubChem CID8532130
Molecular FormulaC24H31N2O3+
Molecular Weight395.52 g/mol
Exact Mass395.23
IUPAC Nameethyl (3R)-1-[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C24H30N2O3/c1-3-29-24(28)21-15-10-16-26(17-21)18(2)23(27)25-22(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-14,18,21-22H,3,10,15-17H2,1-2H3,(H,25,27)/p+1/t18-,21+/m0/s1
InChIKeyXWIIZZNJNMVLTP-GHTZIAJQSA-O
XLogP2.14
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl (3R)-1-[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (3S)-1-[(2S)-1-anilino-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532046
ethyl (3R)-1-[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl]piperidin-1-ium-3-carboxylate
CID 7858961
ethyl (3S)-1-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444654
ethyl (3R)-1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444752
ethyl (3R)-1-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532003
ethyl (3R)-1-[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444818
ethyl (3S)-1-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444708
ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532159
ethyl 1-(benzhydrylcarbamoyl)piperidine-4-carboxylate
CID 108867399
ethyl (3S)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6939655
(3S)-1-[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304837
ethyl 1-[(2S)-2-phenylpropyl]piperidin-1-ium-4-carboxylate
CID 6962639

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate (CID 8532130) is ethyl (3R)-1-[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of ethyl (3R)-1-[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The InChIKey is XWIIZZNJNMVLTP-GHTZIAJQSA-O. The full InChI is InChI=1S/C24H30N2O3/c1-3-29-24(28)21-15-10-16-26(17-21)18(2)23(27)25-22(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-14,18,21-22H,3,10,15-17H2,1-2H3,(H,25,27)/p+1/t18-,21+/m0/s1.
What are the key properties of ethyl (3R)-1-[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
ethyl (3R)-1-[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate has a molecular weight of 395.52 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 8532130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).