tert-butyl N-[(3S,6S,10aR)-3-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate

C26H34FN3O5 — CID 176895709

IUPACtert-butyl N-[(3S,6S,10aR)-3-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC(=O)CC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4cc(F)ccc43)N2C1=O
InChIInChI=1S/C26H34FN3O5/c1-26(2,3)35-25(34)29-21-14-18(31)10-8-17-9-12-22(30(17)24(21)33)23(32)28-20-6-4-5-15-13-16(27)7-11-19(15)20/h7,11,13,17,20-22H,4-6,8-10,12,14H2,1-3H3,(H,28,32)(H,29,34)/t17-,20+,21-,22-/m0/s1
InChIKeyOSNXQXCLGBFWNR-XGARDCMYSA-N
MW487.57 g/mol
LogP3.33
Rot. Bonds3

About tert-butyl N-[(3S,6S,10aR)-3-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate

tert-butyl N-[(3S,6S,10aR)-3-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate (PubChem CID 176895709) has the molecular formula C26H34FN3O5 and a molecular weight of 487.57 g/mol. Its IUPAC name is tert-butyl N-[(3S,6S,10aR)-3-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,6S,10aR)-3-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate
PubChem CID176895709
Molecular FormulaC26H34FN3O5
Molecular Weight487.57 g/mol
Exact Mass487.25
IUPAC Nametert-butyl N-[(3S,6S,10aR)-3-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC(=O)CC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4cc(F)ccc43)N2C1=O
InChIInChI=1S/C26H34FN3O5/c1-26(2,3)35-25(34)29-21-14-18(31)10-8-17-9-12-22(30(17)24(21)33)23(32)28-20-6-4-5-15-13-16(27)7-11-19(15)20/h7,11,13,17,20-22H,4-6,8-10,12,14H2,1-3H3,(H,28,32)(H,29,34)/t17-,20+,21-,22-/m0/s1
InChIKeyOSNXQXCLGBFWNR-XGARDCMYSA-N
XLogP3.33
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3S,6S,10aR)-3-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate with MolForge

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Related Compounds

benzyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate
CID 46930816
tert-butyl N-[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate
CID 68760399
tert-butyl N-[(1S)-6-[(1R)-1-hydroxyethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 129385774
methyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate
CID 168980503
6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 59256455
tert-butyl N-[(5S,8S,10aR)-8-(2,3-dihydro-1-benzofuran-3-ylcarbamoyl)-3-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
CID 171789923
tert-butyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate
CID 63790273
tert-butyl N-[(1R)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 155905141
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 19433660
(2R)-N-[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-6-oxopiperidine-2-carboxamide
CID 146129673
tert-butyl N-[(1R)-6-(2-piperidin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 68679984
tert-butyl N-[6-(2-cyanoethenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 68925513

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,6S,10aR)-3-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,6S,10aR)-3-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate (CID 176895709) is tert-butyl N-[(3S,6S,10aR)-3-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,6S,10aR)-3-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,6S,10aR)-3-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC(=O)CC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4cc(F)ccc43)N2C1=O.
What is the InChIKey of tert-butyl N-[(3S,6S,10aR)-3-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate?
The InChIKey is OSNXQXCLGBFWNR-XGARDCMYSA-N. The full InChI is InChI=1S/C26H34FN3O5/c1-26(2,3)35-25(34)29-21-14-18(31)10-8-17-9-12-22(30(17)24(21)33)23(32)28-20-6-4-5-15-13-16(27)7-11-19(15)20/h7,11,13,17,20-22H,4-6,8-10,12,14H2,1-3H3,(H,28,32)(H,29,34)/t17-,20+,21-,22-/m0/s1.
What are the key properties of tert-butyl N-[(3S,6S,10aR)-3-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate?
tert-butyl N-[(3S,6S,10aR)-3-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate has a molecular weight of 487.57 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,6S,10aR)-3-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate is sourced from PubChem (CID 176895709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).