tert-butyl 4-[2-(2,3-dihydro-1H-inden-5-yloxy)butanoyl]-1,4-diazepane-1-carboxylate

C23H34N2O4 — CID 110281043

IUPACtert-butyl 4-[2-(2,3-dihydro-1H-inden-5-yloxy)butanoyl]-1,4-diazepane-1-carboxylate
SMILESCCC(Oc1ccc2c(c1)CCC2)C(=O)N1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H34N2O4/c1-5-20(28-19-11-10-17-8-6-9-18(17)16-19)21(26)24-12-7-13-25(15-14-24)22(27)29-23(2,3)4/h10-11,16,20H,5-9,12-15H2,1-4H3
InChIKeyVIHMGKGVTMINMZ-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.80
Rot. Bonds4

About tert-butyl 4-[2-(2,3-dihydro-1H-inden-5-yloxy)butanoyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[2-(2,3-dihydro-1H-inden-5-yloxy)butanoyl]-1,4-diazepane-1-carboxylate (PubChem CID 110281043) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is tert-butyl 4-[2-(2,3-dihydro-1H-inden-5-yloxy)butanoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2,3-dihydro-1H-inden-5-yloxy)butanoyl]-1,4-diazepane-1-carboxylate
PubChem CID110281043
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Nametert-butyl 4-[2-(2,3-dihydro-1H-inden-5-yloxy)butanoyl]-1,4-diazepane-1-carboxylate
SMILESCCC(Oc1ccc2c(c1)CCC2)C(=O)N1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H34N2O4/c1-5-20(28-19-11-10-17-8-6-9-18(17)16-19)21(26)24-12-7-13-25(15-14-24)22(27)29-23(2,3)4/h10-11,16,20H,5-9,12-15H2,1-4H3
InChIKeyVIHMGKGVTMINMZ-UHFFFAOYSA-N
XLogP3.80
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[2-(2,3-dihydro-1H-inden-5-yloxy)butanoyl]-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

(2S)-2-(2,3-dihydro-1H-inden-5-yloxy)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 27234059
(2R)-2-(2,3-dihydro-1H-inden-5-yloxy)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 27234057
tert-butyl 3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)azetidine-1-carboxylate
CID 134226495
2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 17250166
(2S)-2-phenoxy-1-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]butan-1-one
CID 7302330
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
tert-butyl 4-[2-[(4-fluorophenyl)sulfonylamino]butanoyl]-1,4-diazepane-1-carboxylate
CID 110497987
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001
tert-butyl 4-[2-(4-methoxyphenoxy)propanoyl]piperazine-1-carboxylate
CID 51331914
ethyl 4-[(2R)-2-(3-methoxyphenoxy)butanoyl]piperazine-1-carboxylate
CID 92684270

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2,3-dihydro-1H-inden-5-yloxy)butanoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2,3-dihydro-1H-inden-5-yloxy)butanoyl]-1,4-diazepane-1-carboxylate (CID 110281043) is tert-butyl 4-[2-(2,3-dihydro-1H-inden-5-yloxy)butanoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2,3-dihydro-1H-inden-5-yloxy)butanoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2,3-dihydro-1H-inden-5-yloxy)butanoyl]-1,4-diazepane-1-carboxylate is CCC(Oc1ccc2c(c1)CCC2)C(=O)N1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(2,3-dihydro-1H-inden-5-yloxy)butanoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is VIHMGKGVTMINMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-5-20(28-19-11-10-17-8-6-9-18(17)16-19)21(26)24-12-7-13-25(15-14-24)22(27)29-23(2,3)4/h10-11,16,20H,5-9,12-15H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(2,3-dihydro-1H-inden-5-yloxy)butanoyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[2-(2,3-dihydro-1H-inden-5-yloxy)butanoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 402.54 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2,3-dihydro-1H-inden-5-yloxy)butanoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110281043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).