tert-butyl 4-(2-amino-2-oxoethyl)-4-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate

C28H35FN4O4 — CID 90213835

IUPACtert-butyl 4-(2-amino-2-oxoethyl)-4-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(N)=O)(NC(=O)c2ccc(C3CC3)c(Cc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C28H35FN4O4/c1-27(2,3)37-26(36)33-14-12-28(13-15-33,17-24(30)34)32-25(35)22-11-10-21(19-6-7-19)23(31-22)16-18-4-8-20(29)9-5-18/h4-5,8-11,19H,6-7,12-17H2,1-3H3,(H2,30,34)(H,32,35)
InChIKeyIMTCHPALHFBXLQ-UHFFFAOYSA-N
MW510.61 g/mol
LogP4.06
Rot. Bonds7

About tert-butyl 4-(2-amino-2-oxoethyl)-4-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-(2-amino-2-oxoethyl)-4-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 90213835) has the molecular formula C28H35FN4O4 and a molecular weight of 510.61 g/mol. Its IUPAC name is tert-butyl 4-(2-amino-2-oxoethyl)-4-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-amino-2-oxoethyl)-4-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate
PubChem CID90213835
Molecular FormulaC28H35FN4O4
Molecular Weight510.61 g/mol
Exact Mass510.26
IUPAC Nametert-butyl 4-(2-amino-2-oxoethyl)-4-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(N)=O)(NC(=O)c2ccc(C3CC3)c(Cc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C28H35FN4O4/c1-27(2,3)37-26(36)33-14-12-28(13-15-33,17-24(30)34)32-25(35)22-11-10-21(19-6-7-19)23(31-22)16-18-4-8-20(29)9-5-18/h4-5,8-11,19H,6-7,12-17H2,1-3H3,(H2,30,34)(H,32,35)
InChIKeyIMTCHPALHFBXLQ-UHFFFAOYSA-N
XLogP4.06
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-amino-2-oxoethyl)-4-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-amino-2-oxoethyl)-4-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate (CID 90213835) is tert-butyl 4-(2-amino-2-oxoethyl)-4-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-amino-2-oxoethyl)-4-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-amino-2-oxoethyl)-4-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(N)=O)(NC(=O)c2ccc(C3CC3)c(Cc3ccc(F)cc3)n2)CC1.
What is the InChIKey of tert-butyl 4-(2-amino-2-oxoethyl)-4-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is IMTCHPALHFBXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O4/c1-27(2,3)37-26(36)33-14-12-28(13-15-33,17-24(30)34)32-25(35)22-11-10-21(19-6-7-19)23(31-22)16-18-4-8-20(29)9-5-18/h4-5,8-11,19H,6-7,12-17H2,1-3H3,(H2,30,34)(H,32,35).
What are the key properties of tert-butyl 4-(2-amino-2-oxoethyl)-4-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-(2-amino-2-oxoethyl)-4-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 510.61 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-amino-2-oxoethyl)-4-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 90213835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).