tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2-fluoro-4-[1-(oxolan-3-yl)piperidin-3-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C30H43FN4O5 — CID 90430235

IUPACtert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2-fluoro-4-[1-(oxolan-3-yl)piperidin-3-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@@H](Cc1ccc(C2CCCN(C3CCOC3)C2)cc1F)C(N)=O
InChIInChI=1S/C30H43FN4O5/c1-30(2,3)40-29(38)35-22-9-8-20(13-22)26(35)28(37)33-25(27(32)36)15-19-7-6-18(14-24(19)31)21-5-4-11-34(16-21)23-10-12-39-17-23/h6-7,14,20-23,25-26H,4-5,8-13,15-17H2,1-3H3,(H2,32,36)(H,33,37)/t20-,21?,22+,23?,25-,26-/m0/s1
InChIKeyNMBOWJAWAPUWFJ-OVYIZYPZSA-N
MW558.70 g/mol
LogP3.09
Rot. Bonds7

About tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2-fluoro-4-[1-(oxolan-3-yl)piperidin-3-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2-fluoro-4-[1-(oxolan-3-yl)piperidin-3-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90430235) has the molecular formula C30H43FN4O5 and a molecular weight of 558.70 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2-fluoro-4-[1-(oxolan-3-yl)piperidin-3-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2-fluoro-4-[1-(oxolan-3-yl)piperidin-3-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID90430235
Molecular FormulaC30H43FN4O5
Molecular Weight558.70 g/mol
Exact Mass558.32
IUPAC Nametert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2-fluoro-4-[1-(oxolan-3-yl)piperidin-3-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@@H](Cc1ccc(C2CCCN(C3CCOC3)C2)cc1F)C(N)=O
InChIInChI=1S/C30H43FN4O5/c1-30(2,3)40-29(38)35-22-9-8-20(13-22)26(35)28(37)33-25(27(32)36)15-19-7-6-18(14-24(19)31)21-5-4-11-34(16-21)23-10-12-39-17-23/h6-7,14,20-23,25-26H,4-5,8-13,15-17H2,1-3H3,(H2,32,36)(H,33,37)/t20-,21?,22+,23?,25-,26-/m0/s1
InChIKeyNMBOWJAWAPUWFJ-OVYIZYPZSA-N
XLogP3.09
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.70
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2-fluoro-4-[1-(oxolan-3-yl)piperidin-3-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2-fluoro-4-[1-(oxolan-3-yl)piperidin-3-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2-fluoro-4-[1-(oxolan-3-yl)piperidin-3-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90430235) is tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2-fluoro-4-[1-(oxolan-3-yl)piperidin-3-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2-fluoro-4-[1-(oxolan-3-yl)piperidin-3-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2-fluoro-4-[1-(oxolan-3-yl)piperidin-3-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@@H](Cc1ccc(C2CCCN(C3CCOC3)C2)cc1F)C(N)=O.
What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2-fluoro-4-[1-(oxolan-3-yl)piperidin-3-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NMBOWJAWAPUWFJ-OVYIZYPZSA-N. The full InChI is InChI=1S/C30H43FN4O5/c1-30(2,3)40-29(38)35-22-9-8-20(13-22)26(35)28(37)33-25(27(32)36)15-19-7-6-18(14-24(19)31)21-5-4-11-34(16-21)23-10-12-39-17-23/h6-7,14,20-23,25-26H,4-5,8-13,15-17H2,1-3H3,(H2,32,36)(H,33,37)/t20-,21?,22+,23?,25-,26-/m0/s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2-fluoro-4-[1-(oxolan-3-yl)piperidin-3-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2-fluoro-4-[1-(oxolan-3-yl)piperidin-3-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 558.70 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[2-fluoro-4-[1-(oxolan-3-yl)piperidin-3-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90430235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).