tert-butyl 3-(methylcarbamoyl)-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate

C27H33N3O5 — CID 69136579

IUPACtert-butyl 3-(methylcarbamoyl)-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate
SMILESCNC(=O)C1CC(C(=O)NCC2c3ccccc3Oc3ccccc32)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H33N3O5/c1-27(2,3)35-26(33)30-15-17(24(31)28-4)13-18(16-30)25(32)29-14-21-19-9-5-7-11-22(19)34-23-12-8-6-10-20(21)23/h5-12,17-18,21H,13-16H2,1-4H3,(H,28,31)(H,29,32)
InChIKeySJBJEZOGAMJJRK-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.66
Rot. Bonds4

About tert-butyl 3-(methylcarbamoyl)-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate

tert-butyl 3-(methylcarbamoyl)-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate (PubChem CID 69136579) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is tert-butyl 3-(methylcarbamoyl)-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(methylcarbamoyl)-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate
PubChem CID69136579
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Nametert-butyl 3-(methylcarbamoyl)-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate
SMILESCNC(=O)C1CC(C(=O)NCC2c3ccccc3Oc3ccccc32)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H33N3O5/c1-27(2,3)35-26(33)30-15-17(24(31)28-4)13-18(16-30)25(32)29-14-21-19-9-5-7-11-22(19)34-23-12-8-6-10-20(21)23/h5-12,17-18,21H,13-16H2,1-4H3,(H,28,31)(H,29,32)
InChIKeySJBJEZOGAMJJRK-UHFFFAOYSA-N
XLogP3.66
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[(3R)-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidin-3-yl]methyl]carbamate
CID 143321778
9H-fluoren-9-ylmethyl (3R,5S)-3-[(4-methylphenyl)sulfonylamino]-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 71601476
tert-butyl 4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]piperidine-1-carboxylate
CID 9193212
tert-butyl 3-[[N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109467006
tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate
CID 124704137
tert-butyl (3R,5S)-3-[[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 69238020
tert-butyl (3R,4R,5R)-3,4-dihydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate
CID 175198783
tert-butyl (3aS,9bS)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-2-carboxylate
CID 165145719
tert-butyl 3-[2-(diethylamino)ethylcarbamoyl]azetidine-1-carboxylate
CID 178059577
tert-butyl (3R,4S,5S)-3-amino-4-hydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate
CID 126694122
1-(9H-fluoren-9-ylmethoxycarbonyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-3-carboxylic acid
CID 136575884
tert-butyl 3-[3-(methylcarbamoyl)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 20614161

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(methylcarbamoyl)-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(methylcarbamoyl)-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate (CID 69136579) is tert-butyl 3-(methylcarbamoyl)-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(methylcarbamoyl)-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(methylcarbamoyl)-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate is CNC(=O)C1CC(C(=O)NCC2c3ccccc3Oc3ccccc32)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(methylcarbamoyl)-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is SJBJEZOGAMJJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-27(2,3)35-26(33)30-15-17(24(31)28-4)13-18(16-30)25(32)29-14-21-19-9-5-7-11-22(19)34-23-12-8-6-10-20(21)23/h5-12,17-18,21H,13-16H2,1-4H3,(H,28,31)(H,29,32).
What are the key properties of tert-butyl 3-(methylcarbamoyl)-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate?
tert-butyl 3-(methylcarbamoyl)-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 479.58 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(methylcarbamoyl)-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 69136579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).