tert-butyl N-[(1S,2S)-2-[[2-(2,4-difluorophenyl)-2-(3-methoxyazetidin-1-yl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate

C26H31F2N3O4 — CID 130277537

IUPACtert-butyl N-[(1S,2S)-2-[[2-(2,4-difluorophenyl)-2-(3-methoxyazetidin-1-yl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCOC1CN(C(C(=O)N[C@H]2Cc3ccccc3[C@@H]2NC(=O)OC(C)(C)C)c2ccc(F)cc2F)C1
InChIInChI=1S/C26H31F2N3O4/c1-26(2,3)35-25(33)30-22-18-8-6-5-7-15(18)11-21(22)29-24(32)23(31-13-17(14-31)34-4)19-10-9-16(27)12-20(19)28/h5-10,12,17,21-23H,11,13-14H2,1-4H3,(H,29,32)(H,30,33)/t21-,22-,23?/m0/s1
InChIKeyZTKVKWYUWSPMGL-OJSMNCEXSA-N
MW487.55 g/mol
LogP3.64
Rot. Bonds6

About tert-butyl N-[(1S,2S)-2-[[2-(2,4-difluorophenyl)-2-(3-methoxyazetidin-1-yl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate

tert-butyl N-[(1S,2S)-2-[[2-(2,4-difluorophenyl)-2-(3-methoxyazetidin-1-yl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 130277537) has the molecular formula C26H31F2N3O4 and a molecular weight of 487.55 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-[[2-(2,4-difluorophenyl)-2-(3-methoxyazetidin-1-yl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-[[2-(2,4-difluorophenyl)-2-(3-methoxyazetidin-1-yl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID130277537
Molecular FormulaC26H31F2N3O4
Molecular Weight487.55 g/mol
Exact Mass487.23
IUPAC Nametert-butyl N-[(1S,2S)-2-[[2-(2,4-difluorophenyl)-2-(3-methoxyazetidin-1-yl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCOC1CN(C(C(=O)N[C@H]2Cc3ccccc3[C@@H]2NC(=O)OC(C)(C)C)c2ccc(F)cc2F)C1
InChIInChI=1S/C26H31F2N3O4/c1-26(2,3)35-25(33)30-22-18-8-6-5-7-15(18)11-21(22)29-24(32)23(31-13-17(14-31)34-4)19-10-9-16(27)12-20(19)28/h5-10,12,17,21-23H,11,13-14H2,1-4H3,(H,29,32)(H,30,33)/t21-,22-,23?/m0/s1
InChIKeyZTKVKWYUWSPMGL-OJSMNCEXSA-N
XLogP3.64
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1S,2S)-2-[[2-(azetidin-1-yl)-2-(2,4-difluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 130292885
tert-butyl N-[(2S)-2-[[2-(3-fluoroazetidin-1-yl)-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 130292960
tert-butyl N-[(2S)-2-[2-(4-fluoro-2-methoxyphenyl)propanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 130292809
tert-butyl N-[(2R)-2-[[(2S)-2-phenylpropanoyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 130292738
tert-butyl N-[(1S,2S)-2-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 130292899
3-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(2,4-difluorophenyl)-1-(3-methoxyazetidin-1-yl)propan-2-one
CID 159181158
N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(3,3-difluoroazetidin-1-yl)-2-(2,4-difluorophenyl)acetamide;formic acid
CID 137441345
(2S)-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(2,4-difluorophenyl)propanamide
CID 130277842
(2S)-N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(2,4-difluorophenyl)propanamide
CID 130277360
2-(2,4-difluorophenyl)-N-[(1S,2S)-1-(oxan-4-ylmethylamino)-2,3-dihydro-1H-inden-2-yl]propanamide
CID 137441327
tert-butyl N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142301737
tert-butyl N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 163763965

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-[[2-(2,4-difluorophenyl)-2-(3-methoxyazetidin-1-yl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-2-[[2-(2,4-difluorophenyl)-2-(3-methoxyazetidin-1-yl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 130277537) is tert-butyl N-[(1S,2S)-2-[[2-(2,4-difluorophenyl)-2-(3-methoxyazetidin-1-yl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-[[2-(2,4-difluorophenyl)-2-(3-methoxyazetidin-1-yl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-[[2-(2,4-difluorophenyl)-2-(3-methoxyazetidin-1-yl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate is COC1CN(C(C(=O)N[C@H]2Cc3ccccc3[C@@H]2NC(=O)OC(C)(C)C)c2ccc(F)cc2F)C1.
What is the InChIKey of tert-butyl N-[(1S,2S)-2-[[2-(2,4-difluorophenyl)-2-(3-methoxyazetidin-1-yl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is ZTKVKWYUWSPMGL-OJSMNCEXSA-N. The full InChI is InChI=1S/C26H31F2N3O4/c1-26(2,3)35-25(33)30-22-18-8-6-5-7-15(18)11-21(22)29-24(32)23(31-13-17(14-31)34-4)19-10-9-16(27)12-20(19)28/h5-10,12,17,21-23H,11,13-14H2,1-4H3,(H,29,32)(H,30,33)/t21-,22-,23?/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-[[2-(2,4-difluorophenyl)-2-(3-methoxyazetidin-1-yl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate?
tert-butyl N-[(1S,2S)-2-[[2-(2,4-difluorophenyl)-2-(3-methoxyazetidin-1-yl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 487.55 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-2-[[2-(2,4-difluorophenyl)-2-(3-methoxyazetidin-1-yl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 130277537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).