ethyl (2S)-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]acetyl]-2,3-dihydroindole-2-carboxylate

C24H33N3O6 — CID 118953350

IUPACethyl (2S)-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]acetyl]-2,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2ccccc2N1C(=O)CNC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H33N3O6/c1-5-32-22(30)19-14-16-10-6-7-11-17(16)27(19)20(28)15-25-21(29)18-12-8-9-13-26(18)23(31)33-24(2,3)4/h6-7,10-11,18-19H,5,8-9,12-15H2,1-4H3,(H,25,29)/t18-,19-/m0/s1
InChIKeyPPBAUIOUVPEBAN-OALUTQOASA-N
MW459.54 g/mol
LogP2.41
Rot. Bonds5

About ethyl (2S)-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]acetyl]-2,3-dihydroindole-2-carboxylate

ethyl (2S)-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]acetyl]-2,3-dihydroindole-2-carboxylate (PubChem CID 118953350) has the molecular formula C24H33N3O6 and a molecular weight of 459.54 g/mol. Its IUPAC name is ethyl (2S)-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]acetyl]-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]acetyl]-2,3-dihydroindole-2-carboxylate
PubChem CID118953350
Molecular FormulaC24H33N3O6
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Nameethyl (2S)-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]acetyl]-2,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2ccccc2N1C(=O)CNC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H33N3O6/c1-5-32-22(30)19-14-16-10-6-7-11-17(16)27(19)20(28)15-25-21(29)18-12-8-9-13-26(18)23(31)33-24(2,3)4/h6-7,10-11,18-19H,5,8-9,12-15H2,1-4H3,(H,25,29)/t18-,19-/m0/s1
InChIKeyPPBAUIOUVPEBAN-OALUTQOASA-N
XLogP2.41
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]acetyl]-2,3-dihydroindole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[(2-oxo-2-piperidin-1-ylethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110633567
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
tert-butyl (2S)-2-[(4S)-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 10787286
tert-butyl (2S)-2-[(2,6-dichlorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173160
tert-butyl 2-[(2-bromophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 69248323
benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 13118734
tert-butyl (2S)-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]piperidine-1-carboxylate
CID 52805290
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
tert-butyl 2-(phenylmethoxycarbamoyl)piperidine-1-carboxylate
CID 60596105
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
benzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate
CID 23278389
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]acetyl]-2,3-dihydroindole-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]acetyl]-2,3-dihydroindole-2-carboxylate (CID 118953350) is ethyl (2S)-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]acetyl]-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]acetyl]-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]acetyl]-2,3-dihydroindole-2-carboxylate is CCOC(=O)[C@@H]1Cc2ccccc2N1C(=O)CNC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]acetyl]-2,3-dihydroindole-2-carboxylate?
The InChIKey is PPBAUIOUVPEBAN-OALUTQOASA-N. The full InChI is InChI=1S/C24H33N3O6/c1-5-32-22(30)19-14-16-10-6-7-11-17(16)27(19)20(28)15-25-21(29)18-12-8-9-13-26(18)23(31)33-24(2,3)4/h6-7,10-11,18-19H,5,8-9,12-15H2,1-4H3,(H,25,29)/t18-,19-/m0/s1.
What are the key properties of ethyl (2S)-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]acetyl]-2,3-dihydroindole-2-carboxylate?
ethyl (2S)-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]acetyl]-2,3-dihydroindole-2-carboxylate has a molecular weight of 459.54 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]acetyl]-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 118953350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).