tert-butyl (1R,3S,4S)-3-[[(2S)-3-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C30H42FN3O6 — CID 90430346

IUPACtert-butyl (1R,3S,4S)-3-[[(2S)-3-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H](Cc1ccc2c(c1F)CCC(N1CCOCC1)C2)NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H42FN3O6/c1-30(2,3)40-29(37)34-22-8-7-20(16-22)26(34)27(35)32-24(28(36)38-4)17-19-6-5-18-15-21(9-10-23(18)25(19)31)33-11-13-39-14-12-33/h5-6,20-22,24,26H,7-17H2,1-4H3,(H,32,35)/t20-,21?,22+,24-,26-/m0/s1
InChIKeyQSPOFWIYEBFVQJ-WAVYCSJTSA-N
MW559.68 g/mol
LogP3.00
Rot. Bonds6

About tert-butyl (1R,3S,4S)-3-[[(2S)-3-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[[(2S)-3-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90430346) has the molecular formula C30H42FN3O6 and a molecular weight of 559.68 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[(2S)-3-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S)-3-[[(2S)-3-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID90430346
Molecular FormulaC30H42FN3O6
Molecular Weight559.68 g/mol
Exact Mass559.31
IUPAC Nametert-butyl (1R,3S,4S)-3-[[(2S)-3-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H](Cc1ccc2c(c1F)CCC(N1CCOCC1)C2)NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H42FN3O6/c1-30(2,3)40-29(37)34-22-8-7-20(16-22)26(34)27(35)32-24(28(36)38-4)17-19-6-5-18-15-21(9-10-23(18)25(19)31)33-11-13-39-14-12-33/h5-6,20-22,24,26H,7-17H2,1-4H3,(H,32,35)/t20-,21?,22+,24-,26-/m0/s1
InChIKeyQSPOFWIYEBFVQJ-WAVYCSJTSA-N
XLogP3.00
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.68
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1R,3S,4S)-3-[[(2S)-3-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-1-methoxy-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)-3-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4S)-3-[[(2S)-3-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90430346) is tert-butyl (1R,3S,4S)-3-[[(2S)-3-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-1-methoxy-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)-3-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4S)-3-[[(2S)-3-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@H](Cc1ccc2c(c1F)CCC(N1CCOCC1)C2)NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[(2S)-3-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QSPOFWIYEBFVQJ-WAVYCSJTSA-N. The full InChI is InChI=1S/C30H42FN3O6/c1-30(2,3)40-29(37)34-22-8-7-20(16-22)26(34)27(35)32-24(28(36)38-4)17-19-6-5-18-15-21(9-10-23(18)25(19)31)33-11-13-39-14-12-33/h5-6,20-22,24,26H,7-17H2,1-4H3,(H,32,35)/t20-,21?,22+,24-,26-/m0/s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-[[(2S)-3-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4S)-3-[[(2S)-3-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 559.68 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4S)-3-[[(2S)-3-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90430346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).