tert-butyl 3-[5-fluoro-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C28H34FN3O5 — CID 142528505

IUPACtert-butyl 3-[5-fluoro-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1cc(F)c3c(c1)OCC(NC(=O)OCc1ccccc1)C3)C2
InChIInChI=1S/C28H34FN3O5/c1-28(2,3)37-27(34)32-20-9-10-21(32)15-31(14-20)22-12-24(29)23-11-19(17-35-25(23)13-22)30-26(33)36-16-18-7-5-4-6-8-18/h4-8,12-13,19-21H,9-11,14-17H2,1-3H3,(H,30,33)
InChIKeyLRRMGZHLFHTIJI-UHFFFAOYSA-N
MW511.59 g/mol
LogP4.64
Rot. Bonds4

About tert-butyl 3-[5-fluoro-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[5-fluoro-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 142528505) has the molecular formula C28H34FN3O5 and a molecular weight of 511.59 g/mol. Its IUPAC name is tert-butyl 3-[5-fluoro-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-fluoro-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID142528505
Molecular FormulaC28H34FN3O5
Molecular Weight511.59 g/mol
Exact Mass511.25
IUPAC Nametert-butyl 3-[5-fluoro-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1cc(F)c3c(c1)OCC(NC(=O)OCc1ccccc1)C3)C2
InChIInChI=1S/C28H34FN3O5/c1-28(2,3)37-27(34)32-20-9-10-21(32)15-31(14-20)22-12-24(29)23-11-19(17-35-25(23)13-22)30-26(33)36-16-18-7-5-4-6-8-18/h4-8,12-13,19-21H,9-11,14-17H2,1-3H3,(H,30,33)
InChIKeyLRRMGZHLFHTIJI-UHFFFAOYSA-N
XLogP4.64
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[5-fluoro-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

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
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
benzyl 3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936899
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936690
tert-butyl (4R)-2-oxo-4-(phenylmethoxycarbonylamino)-1,3-oxazolidine-3-carboxylate
CID 10759288
tert-butyl 3-(3-fluoro-4-formyl-5-hydroxyphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 137480736
tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 70371401
3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 171506438
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467
tert-butyl (2S,4R,6R)-2-[(E)-2-phenylethenyl]-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 23629425
benzyl (2S,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 118115737

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-fluoro-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 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) is tert-butyl 3-[5-fluoro-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-fluoro-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[5-fluoro-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(c1cc(F)c3c(c1)OCC(NC(=O)OCc1ccccc1)C3)C2.
What is the InChIKey of tert-butyl 3-[5-fluoro-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LRRMGZHLFHTIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O5/c1-28(2,3)37-27(34)32-20-9-10-21(32)15-31(14-20)22-12-24(29)23-11-19(17-35-25(23)13-22)30-26(33)36-16-18-7-5-4-6-8-18/h4-8,12-13,19-21H,9-11,14-17H2,1-3H3,(H,30,33).
What are the key properties of tert-butyl 3-[5-fluoro-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[5-fluoro-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 511.59 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-fluoro-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 142528505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).