tert-butyl 3-[1-bromo-4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C29H35BrFN3O4 — CID 146349607

IUPACtert-butyl 3-[1-bromo-4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1cc(F)c3c(c1Br)CCC(NC(=O)OCc1ccccc1)C3)C2
InChIInChI=1S/C29H35BrFN3O4/c1-29(2,3)38-28(36)34-20-10-11-21(34)16-33(15-20)25-14-24(31)23-13-19(9-12-22(23)26(25)30)32-27(35)37-17-18-7-5-4-6-8-18/h4-8,14,19-21H,9-13,15-17H2,1-3H3,(H,32,35)
InChIKeyNVAPAEATZQNYKG-UHFFFAOYSA-N
MW588.52 g/mol
LogP5.96
Rot. Bonds4

About tert-butyl 3-[1-bromo-4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[1-bromo-4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 146349607) has the molecular formula C29H35BrFN3O4 and a molecular weight of 588.52 g/mol. Its IUPAC name is tert-butyl 3-[1-bromo-4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-bromo-4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID146349607
Molecular FormulaC29H35BrFN3O4
Molecular Weight588.52 g/mol
Exact Mass587.18
IUPAC Nametert-butyl 3-[1-bromo-4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1cc(F)c3c(c1Br)CCC(NC(=O)OCc1ccccc1)C3)C2
InChIInChI=1S/C29H35BrFN3O4/c1-29(2,3)38-28(36)34-20-10-11-21(34)16-33(15-20)25-14-24(31)23-13-19(9-12-22(23)26(25)30)32-27(35)37-17-18-7-5-4-6-8-18/h4-8,14,19-21H,9-13,15-17H2,1-3H3,(H,32,35)
InChIKeyNVAPAEATZQNYKG-UHFFFAOYSA-N
XLogP5.96
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.52
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[1-bromo-4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[5-fluoro-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142528505
8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936778
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 171506438
benzyl 3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936899
tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 139578277
tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 70371401
tert-butyl 3-(4-bromo-2-ethylphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164518051
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467
tert-butyl 4-[2-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]ethyl]piperazine-1-carboxylate
CID 177098320
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936690

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-bromo-4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[1-bromo-4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 146349607) is tert-butyl 3-[1-bromo-4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-bromo-4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[1-bromo-4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(c1cc(F)c3c(c1Br)CCC(NC(=O)OCc1ccccc1)C3)C2.
What is the InChIKey of tert-butyl 3-[1-bromo-4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is NVAPAEATZQNYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrFN3O4/c1-29(2,3)38-28(36)34-20-10-11-21(34)16-33(15-20)25-14-24(31)23-13-19(9-12-22(23)26(25)30)32-27(35)37-17-18-7-5-4-6-8-18/h4-8,14,19-21H,9-13,15-17H2,1-3H3,(H,32,35).
What are the key properties of tert-butyl 3-[1-bromo-4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[1-bromo-4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 588.52 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-bromo-4-fluoro-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 146349607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).