benzyl (3R)-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2,3-dihydroindole-1-carboxylate

C26H32N2O4 — CID 97110906

IUPACbenzyl (3R)-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]([C@H]2CN(C(=O)OCc3ccccc3)c3ccccc32)C1
InChIInChI=1S/C26H32N2O4/c1-26(2,3)32-24(29)27-15-9-12-20(16-27)22-17-28(23-14-8-7-13-21(22)23)25(30)31-18-19-10-5-4-6-11-19/h4-8,10-11,13-14,20,22H,9,12,15-18H2,1-3H3/t20-,22+/m0/s1
InChIKeyCDYLQCIGJAGOQL-RBBKRZOGSA-N
MW436.55 g/mol
LogP5.57
Rot. Bonds3

About benzyl (3R)-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2,3-dihydroindole-1-carboxylate

benzyl (3R)-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2,3-dihydroindole-1-carboxylate (PubChem CID 97110906) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is benzyl (3R)-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2,3-dihydroindole-1-carboxylate
PubChem CID97110906
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Namebenzyl (3R)-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]([C@H]2CN(C(=O)OCc3ccccc3)c3ccccc32)C1
InChIInChI=1S/C26H32N2O4/c1-26(2,3)32-24(29)27-15-9-12-20(16-27)22-17-28(23-14-8-7-13-21(22)23)25(30)31-18-19-10-5-4-6-11-19/h4-8,10-11,13-14,20,22H,9,12,15-18H2,1-3H3/t20-,22+/m0/s1
InChIKeyCDYLQCIGJAGOQL-RBBKRZOGSA-N
XLogP5.57
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (3R)-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2,3-dihydroindole-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
CID 141040263
tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 54491210
tert-butyl (3R)-3-[methyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 124562604
tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 121293773
tert-butyl 3-piperidin-3-yl-2,3-dihydroindole-1-carboxylate
CID 118992991
tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate
CID 170459926
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
1-O-benzyl 4-O-tert-butyl 2-(bromomethyl)-1,4-diazepane-1,4-dicarboxylate
CID 146629134
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2,3-dihydroindole-1-carboxylate (CID 97110906) is benzyl (3R)-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]([C@H]2CN(C(=O)OCc3ccccc3)c3ccccc32)C1.
What is the InChIKey of benzyl (3R)-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is CDYLQCIGJAGOQL-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-26(2,3)32-24(29)27-15-9-12-20(16-27)22-17-28(23-14-8-7-13-21(22)23)25(30)31-18-19-10-5-4-6-11-19/h4-8,10-11,13-14,20,22H,9,12,15-18H2,1-3H3/t20-,22+/m0/s1.
What are the key properties of benzyl (3R)-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2,3-dihydroindole-1-carboxylate?
benzyl (3R)-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 436.55 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 97110906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).