tert-butyl N-[(2S)-2-[2-(4-fluoro-2-methoxyphenyl)propanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamate

C24H29FN2O4 — CID 130292809

IUPACtert-butyl N-[(2S)-2-[2-(4-fluoro-2-methoxyphenyl)propanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCOc1cc(F)ccc1C(C)C(=O)N[C@H]1Cc2ccccc2C1NC(=O)OC(C)(C)C
InChIInChI=1S/C24H29FN2O4/c1-14(17-11-10-16(25)13-20(17)30-5)22(28)26-19-12-15-8-6-7-9-18(15)21(19)27-23(29)31-24(2,3)4/h6-11,13-14,19,21H,12H2,1-5H3,(H,26,28)(H,27,29)/t14?,19-,21?/m0/s1
InChIKeyUEXVHUYUNXKCFI-QRGXEKKJSA-N
MW428.50 g/mol
LogP4.24
Rot. Bonds5

About tert-butyl N-[(2S)-2-[2-(4-fluoro-2-methoxyphenyl)propanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamate

tert-butyl N-[(2S)-2-[2-(4-fluoro-2-methoxyphenyl)propanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 130292809) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[2-(4-fluoro-2-methoxyphenyl)propanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[2-(4-fluoro-2-methoxyphenyl)propanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID130292809
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Nametert-butyl N-[(2S)-2-[2-(4-fluoro-2-methoxyphenyl)propanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCOc1cc(F)ccc1C(C)C(=O)N[C@H]1Cc2ccccc2C1NC(=O)OC(C)(C)C
InChIInChI=1S/C24H29FN2O4/c1-14(17-11-10-16(25)13-20(17)30-5)22(28)26-19-12-15-8-6-7-9-18(15)21(19)27-23(29)31-24(2,3)4/h6-11,13-14,19,21H,12H2,1-5H3,(H,26,28)(H,27,29)/t14?,19-,21?/m0/s1
InChIKeyUEXVHUYUNXKCFI-QRGXEKKJSA-N
XLogP4.24
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
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-(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-[(1S,2S)-2-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 130292899
(2S)-N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(2,4-difluorophenyl)propanamide
CID 130277360
(2S)-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(2,4-difluorophenyl)propanamide
CID 130277842
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
tert-butyl N-[(2R,3R,4R)-3-hydroxy-4-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 18646598
tert-butyl N-[3-(4-fluoro-2-methoxyanilino)cyclobutyl]carbamate
CID 103759599

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[2-(4-fluoro-2-methoxyphenyl)propanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[2-(4-fluoro-2-methoxyphenyl)propanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 130292809) is tert-butyl N-[(2S)-2-[2-(4-fluoro-2-methoxyphenyl)propanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[2-(4-fluoro-2-methoxyphenyl)propanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[2-(4-fluoro-2-methoxyphenyl)propanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamate is COc1cc(F)ccc1C(C)C(=O)N[C@H]1Cc2ccccc2C1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-2-[2-(4-fluoro-2-methoxyphenyl)propanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is UEXVHUYUNXKCFI-QRGXEKKJSA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-14(17-11-10-16(25)13-20(17)30-5)22(28)26-19-12-15-8-6-7-9-18(15)21(19)27-23(29)31-24(2,3)4/h6-11,13-14,19,21H,12H2,1-5H3,(H,26,28)(H,27,29)/t14?,19-,21?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[2-(4-fluoro-2-methoxyphenyl)propanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamate?
tert-butyl N-[(2S)-2-[2-(4-fluoro-2-methoxyphenyl)propanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 428.50 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[2-(4-fluoro-2-methoxyphenyl)propanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 130292809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).