tert-butyl N-[1-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate

C22H31FN2O5 — CID 175552439

IUPACtert-butyl N-[1-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OCC(NC(=O)OC(C)(C)C)C(=O)Nc1cc(F)c2c(c1)CC(C=O)C2
InChIInChI=1S/C22H31FN2O5/c1-21(2,3)29-12-18(25-20(28)30-22(4,5)6)19(27)24-15-9-14-7-13(11-26)8-16(14)17(23)10-15/h9-11,13,18H,7-8,12H2,1-6H3,(H,24,27)(H,25,28)
InChIKeyVFWXAIHAVCUSHW-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.39
Rot. Bonds6

About tert-butyl N-[1-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate (PubChem CID 175552439) has the molecular formula C22H31FN2O5 and a molecular weight of 422.50 g/mol. Its IUPAC name is tert-butyl N-[1-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
PubChem CID175552439
Molecular FormulaC22H31FN2O5
Molecular Weight422.50 g/mol
Exact Mass422.22
IUPAC Nametert-butyl N-[1-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OCC(NC(=O)OC(C)(C)C)C(=O)Nc1cc(F)c2c(c1)CC(C=O)C2
InChIInChI=1S/C22H31FN2O5/c1-21(2,3)29-12-18(25-20(28)30-22(4,5)6)19(27)24-15-9-14-7-13(11-26)8-16(14)17(23)10-15/h9-11,13,18H,7-8,12H2,1-6H3,(H,24,27)(H,25,28)
InChIKeyVFWXAIHAVCUSHW-UHFFFAOYSA-N
XLogP3.39
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-4-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 167514603
tert-butyl 4-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 175552430
methyl 3-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156861926
N-(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)-2-hydroxy-2-methylpropanamide
CID 167514497
1-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)oxy]propan-2-ylcarbamic acid
CID 166759574
tert-butyl N-[1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 90200405
tert-butyl N-[2-[tert-butyl(diphenyl)silyl]oxy-1-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)ethyl]carbamate
CID 175571992
methyl 3-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156861691
tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932
tert-butyl N-[2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl)ethyl]carbamate
CID 167514907
4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]benzoic acid
CID 11113866
tert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 70444747

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate (CID 175552439) is tert-butyl N-[1-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate is CC(C)(C)OCC(NC(=O)OC(C)(C)C)C(=O)Nc1cc(F)c2c(c1)CC(C=O)C2.
What is the InChIKey of tert-butyl N-[1-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?
The InChIKey is VFWXAIHAVCUSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O5/c1-21(2,3)29-12-18(25-20(28)30-22(4,5)6)19(27)24-15-9-14-7-13(11-26)8-16(14)17(23)10-15/h9-11,13,18H,7-8,12H2,1-6H3,(H,24,27)(H,25,28).
What are the key properties of tert-butyl N-[1-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate has a molecular weight of 422.50 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175552439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).