methyl 4-[(1R)-1-[[(2S)-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate

C24H30N2O4 — CID 122220426

IUPACmethyl 4-[(1R)-1-[[(2S)-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](C)NC(=O)[C@@H]2CCCCN2CCOc2ccccc2)cc1
InChIInChI=1S/C24H30N2O4/c1-18(19-11-13-20(14-12-19)24(28)29-2)25-23(27)22-10-6-7-15-26(22)16-17-30-21-8-4-3-5-9-21/h3-5,8-9,11-14,18,22H,6-7,10,15-17H2,1-2H3,(H,25,27)/t18-,22+/m1/s1
InChIKeyDRSFYQKBJYLNKT-GCJKJVERSA-N
MW410.51 g/mol
LogP3.58
Rot. Bonds8

About methyl 4-[(1R)-1-[[(2S)-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate

methyl 4-[(1R)-1-[[(2S)-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate (PubChem CID 122220426) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is methyl 4-[(1R)-1-[[(2S)-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R)-1-[[(2S)-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
PubChem CID122220426
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Namemethyl 4-[(1R)-1-[[(2S)-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](C)NC(=O)[C@@H]2CCCCN2CCOc2ccccc2)cc1
InChIInChI=1S/C24H30N2O4/c1-18(19-11-13-20(14-12-19)24(28)29-2)25-23(27)22-10-6-7-15-26(22)16-17-30-21-8-4-3-5-9-21/h3-5,8-9,11-14,18,22H,6-7,10,15-17H2,1-2H3,(H,25,27)/t18-,22+/m1/s1
InChIKeyDRSFYQKBJYLNKT-GCJKJVERSA-N
XLogP3.58
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(1R)-1-[[(2S)-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[(1S)-1-[[(2R,4S)-4-hydroxy-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530127
methyl 4-[(2R)-4-oxo-4-[(2R)-1-(2-phenoxyethyl)piperidin-2-yl]butan-2-yl]benzoate
CID 147911505
methyl 4-[(1S)-1-[[(2S)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530121
methyl 4-[(1S)-1-[[(2R)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530130
methyl 4-[1-[[1-[(3,4-difluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoate
CID 78024191
4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid
CID 90353917
(2R)-4,4-difluoro-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-(2-phenoxyethyl)piperidine-2-carboxamide
CID 130458690
(2R)-1-benzyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 35528693
4-[(1S)-1-[[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 86280673
methyl 4-[(1S)-1-[[1-methyl-4-(2-phenoxyethylamino)piperidine-4-carbonyl]amino]ethyl]benzoate
CID 163364975
(2S)-1-methyl-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 12739440
4-[(1S)-1-[[2-methyl-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoic acid
CID 122547125

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1-[[(2S)-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1R)-1-[[(2S)-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate (CID 122220426) is methyl 4-[(1R)-1-[[(2S)-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1R)-1-[[(2S)-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1R)-1-[[(2S)-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@@H](C)NC(=O)[C@@H]2CCCCN2CCOc2ccccc2)cc1.
What is the InChIKey of methyl 4-[(1R)-1-[[(2S)-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate?
The InChIKey is DRSFYQKBJYLNKT-GCJKJVERSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-18(19-11-13-20(14-12-19)24(28)29-2)25-23(27)22-10-6-7-15-26(22)16-17-30-21-8-4-3-5-9-21/h3-5,8-9,11-14,18,22H,6-7,10,15-17H2,1-2H3,(H,25,27)/t18-,22+/m1/s1.
What are the key properties of methyl 4-[(1R)-1-[[(2S)-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1R)-1-[[(2S)-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate has a molecular weight of 410.51 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-1-[[(2S)-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 122220426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).