tert-butyl (2S)-2-[[1-amino-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate

C25H35N3O5 — CID 163978389

IUPACtert-butyl (2S)-2-[[1-amino-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)NC(Cc1ccc(C2=CCOCC2)cc1)C(N)=O
InChIInChI=1S/C25H35N3O5/c1-25(2,3)33-24(31)28-13-5-4-6-21(28)23(30)27-20(22(26)29)16-17-7-9-18(10-8-17)19-11-14-32-15-12-19/h7-11,20-21H,4-6,12-16H2,1-3H3,(H2,26,29)(H,27,30)/t20?,21-/m0/s1
InChIKeySWELCGVPXACBIC-LBAQZLPGSA-N
MW457.57 g/mol
LogP2.79
Rot. Bonds6

About tert-butyl (2S)-2-[[1-amino-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[[1-amino-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 163978389) has the molecular formula C25H35N3O5 and a molecular weight of 457.57 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[1-amino-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[1-amino-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID163978389
Molecular FormulaC25H35N3O5
Molecular Weight457.57 g/mol
Exact Mass457.26
IUPAC Nametert-butyl (2S)-2-[[1-amino-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)NC(Cc1ccc(C2=CCOCC2)cc1)C(N)=O
InChIInChI=1S/C25H35N3O5/c1-25(2,3)33-24(31)28-13-5-4-6-21(28)23(30)27-20(22(26)29)16-17-7-9-18(10-8-17)19-11-14-32-15-12-19/h7-11,20-21H,4-6,12-16H2,1-3H3,(H2,26,29)(H,27,30)/t20?,21-/m0/s1
InChIKeySWELCGVPXACBIC-LBAQZLPGSA-N
XLogP2.79
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-2-[[1-amino-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

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CID 67269266
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CID 76700702
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CID 11754780
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tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 132513343
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CID 131713718
tert-butyl N-[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101499667
tert-butyl (2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
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CID 67268662

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[1-amino-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[1-amino-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate (CID 163978389) is tert-butyl (2S)-2-[[1-amino-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[1-amino-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[1-amino-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)NC(Cc1ccc(C2=CCOCC2)cc1)C(N)=O.
What is the InChIKey of tert-butyl (2S)-2-[[1-amino-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is SWELCGVPXACBIC-LBAQZLPGSA-N. The full InChI is InChI=1S/C25H35N3O5/c1-25(2,3)33-24(31)28-13-5-4-6-21(28)23(30)27-20(22(26)29)16-17-7-9-18(10-8-17)19-11-14-32-15-12-19/h7-11,20-21H,4-6,12-16H2,1-3H3,(H2,26,29)(H,27,30)/t20?,21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[1-amino-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[[1-amino-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 457.57 g/mol, XLogP of 2.79, 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-[[1-amino-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 163978389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).