tert-butyl (2S)-2-[[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]carbamoyl]piperidine-1-carboxylate

C25H31FN4O4 — CID 169192376

IUPACtert-butyl (2S)-2-[[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)N[C@H](C(=O)NCc1cccnc1)c1ccc(F)cc1
InChIInChI=1S/C25H31FN4O4/c1-25(2,3)34-24(33)30-14-5-4-8-20(30)22(31)29-21(18-9-11-19(26)12-10-18)23(32)28-16-17-7-6-13-27-15-17/h6-7,9-13,15,20-21H,4-5,8,14,16H2,1-3H3,(H,28,32)(H,29,31)/t20-,21-/m0/s1
InChIKeyBWVRMMSAQWHGDP-SFTDATJTSA-N
MW470.55 g/mol
LogP3.48
Rot. Bonds6

About tert-butyl (2S)-2-[[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]carbamoyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 169192376) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]carbamoyl]piperidine-1-carboxylate
PubChem CID169192376
Molecular FormulaC25H31FN4O4
Molecular Weight470.55 g/mol
Exact Mass470.23
IUPAC Nametert-butyl (2S)-2-[[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)N[C@H](C(=O)NCc1cccnc1)c1ccc(F)cc1
InChIInChI=1S/C25H31FN4O4/c1-25(2,3)34-24(33)30-14-5-4-8-20(30)22(31)29-21(18-9-11-19(26)12-10-18)23(32)28-16-17-7-6-13-27-15-17/h6-7,9-13,15,20-21H,4-5,8,14,16H2,1-3H3,(H,28,32)(H,29,31)/t20-,21-/m0/s1
InChIKeyBWVRMMSAQWHGDP-SFTDATJTSA-N
XLogP3.48
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-2-[[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]carbamoyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzylsulfonyl-N-[1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide
CID 169192375
tert-butyl 2-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate
CID 91569312
tert-butyl 2-(pyridin-3-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 22557197
tert-butyl 2-[(3-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 10544841
tert-butyl (2R)-2-[(2-methoxy-2-oxo-1-pyridin-3-ylethyl)carbamoyl]azetidine-1-carboxylate
CID 126811309
tert-butyl (2R)-2-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]piperidine-1-carboxylate
CID 95179847
tert-butyl 2-[(4-pyridin-3-ylbutanoylamino)carbamoyl]pyrrolidine-1-carboxylate
CID 139893835
tert-butyl 2-[[(1S)-2-oxo-1-phenyl-2-(tritylamino)ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 132600130
tert-butyl (2R)-2-[[2-(hydroxymethyl)-3-pyridin-3-ylpropyl]carbamoyl]azetidine-1-carboxylate
CID 122152765
tert-butyl 3-(pyridin-3-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 6733317
tert-butyl (2R)-2-(1H-pyrazol-5-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 94809182
tert-butyl 2-(1H-pyrazol-5-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51095422

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]carbamoyl]piperidine-1-carboxylate (CID 169192376) is tert-butyl (2S)-2-[[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)N[C@H](C(=O)NCc1cccnc1)c1ccc(F)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is BWVRMMSAQWHGDP-SFTDATJTSA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-25(2,3)34-24(33)30-14-5-4-8-20(30)22(31)29-21(18-9-11-19(26)12-10-18)23(32)28-16-17-7-6-13-27-15-17/h6-7,9-13,15,20-21H,4-5,8,14,16H2,1-3H3,(H,28,32)(H,29,31)/t20-,21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 470.55 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 169192376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).