tert-butyl N-[(1'R,8S)-9-methyl-7-oxo-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]carbamate

C22H28F3N3O3 — CID 70864503

IUPACtert-butyl N-[(1'R,8S)-9-methyl-7-oxo-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]carbamate
SMILESCC1C2Cc3ncc(C(F)(F)F)cc3CN2C(=O)[C@]12CC[C@@H](NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H28F3N3O3/c1-12-17-8-16-13(7-14(10-26-16)22(23,24)25)11-28(17)18(29)21(12)6-5-15(9-21)27-19(30)31-20(2,3)4/h7,10,12,15,17H,5-6,8-9,11H2,1-4H3,(H,27,30)/t12?,15-,17?,21+/m1/s1
InChIKeyAEXSWAJWVCTEKF-DFVGGKADSA-N
MW439.48 g/mol
LogP4.07
Rot. Bonds1

About tert-butyl N-[(1'R,8S)-9-methyl-7-oxo-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]carbamate

tert-butyl N-[(1'R,8S)-9-methyl-7-oxo-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]carbamate (PubChem CID 70864503) has the molecular formula C22H28F3N3O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is tert-butyl N-[(1'R,8S)-9-methyl-7-oxo-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1'R,8S)-9-methyl-7-oxo-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]carbamate
PubChem CID70864503
Molecular FormulaC22H28F3N3O3
Molecular Weight439.48 g/mol
Exact Mass439.21
IUPAC Nametert-butyl N-[(1'R,8S)-9-methyl-7-oxo-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]carbamate
SMILESCC1C2Cc3ncc(C(F)(F)F)cc3CN2C(=O)[C@]12CC[C@@H](NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H28F3N3O3/c1-12-17-8-16-13(7-14(10-26-16)22(23,24)25)11-28(17)18(29)21(12)6-5-15(9-21)27-19(30)31-20(2,3)4/h7,10,12,15,17H,5-6,8-9,11H2,1-4H3,(H,27,30)/t12?,15-,17?,21+/m1/s1
InChIKeyAEXSWAJWVCTEKF-DFVGGKADSA-N
XLogP4.07
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1'R,8S)-9-methyl-7-oxo-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]carbamate with MolForge

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Related Compounds

(3'R,8S)-3'-[(4-hydroxy-4-methylpentan-2-yl)amino]-9-methyl-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one
CID 71197228
tert-butyl N-[3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]carbamate
CID 142826460
(2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-8-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one
CID 71222188
(2S)-1-methyl-3'-[[(3S,4S)-3-methyloxan-4-yl]amino]-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one
CID 162580384
N-[(1'R,8S)-3-bromo-9-methyl-7-oxospiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide
CID 89043689
(3'R,8S)-3'-amino-9-methyl-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-b][2,6]naphthyridine-8,1'-cyclopentane]-7-one
CID 71088526
(2S)-1-methyl-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1',3-dione
CID 70960541
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethoxy)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]ethyl acetate
CID 23533481
tert-butyl N-[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate
CID 58784552
tert-butyl N-[(1R,4R,5S)-4-ethyl-5-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]carbamate;carbon dioxide
CID 158616904
tert-butyl N-(3-amino-5,6,7,8-tetrahydroquinolin-7-yl)carbamate
CID 86643888
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 86625881

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1'R,8S)-9-methyl-7-oxo-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]carbamate?
The IUPAC name of tert-butyl N-[(1'R,8S)-9-methyl-7-oxo-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]carbamate (CID 70864503) is tert-butyl N-[(1'R,8S)-9-methyl-7-oxo-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1'R,8S)-9-methyl-7-oxo-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1'R,8S)-9-methyl-7-oxo-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]carbamate is CC1C2Cc3ncc(C(F)(F)F)cc3CN2C(=O)[C@]12CC[C@@H](NC(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl N-[(1'R,8S)-9-methyl-7-oxo-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]carbamate?
The InChIKey is AEXSWAJWVCTEKF-DFVGGKADSA-N. The full InChI is InChI=1S/C22H28F3N3O3/c1-12-17-8-16-13(7-14(10-26-16)22(23,24)25)11-28(17)18(29)21(12)6-5-15(9-21)27-19(30)31-20(2,3)4/h7,10,12,15,17H,5-6,8-9,11H2,1-4H3,(H,27,30)/t12?,15-,17?,21+/m1/s1.
What are the key properties of tert-butyl N-[(1'R,8S)-9-methyl-7-oxo-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]carbamate?
tert-butyl N-[(1'R,8S)-9-methyl-7-oxo-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]carbamate has a molecular weight of 439.48 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1'R,8S)-9-methyl-7-oxo-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]carbamate is sourced from PubChem (CID 70864503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).