tert-butyl N-[[1-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]cyclopentyl]methyl]carbamate

C21H30FN3O5 — CID 71855047

IUPACtert-butyl N-[[1-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]cyclopentyl]methyl]carbamate
SMILESCC(Oc1ccccc1F)C(=O)NNC(=O)C1(CNC(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C21H30FN3O5/c1-14(29-16-10-6-5-9-15(16)22)17(26)24-25-18(27)21(11-7-8-12-21)13-23-19(28)30-20(2,3)4/h5-6,9-10,14H,7-8,11-13H2,1-4H3,(H,23,28)(H,24,26)(H,25,27)
InChIKeyOCKKAIWAUPXTNV-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.83
Rot. Bonds6

About tert-butyl N-[[1-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]cyclopentyl]methyl]carbamate

tert-butyl N-[[1-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]cyclopentyl]methyl]carbamate (PubChem CID 71855047) has the molecular formula C21H30FN3O5 and a molecular weight of 423.49 g/mol. Its IUPAC name is tert-butyl N-[[1-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]cyclopentyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]cyclopentyl]methyl]carbamate
PubChem CID71855047
Molecular FormulaC21H30FN3O5
Molecular Weight423.49 g/mol
Exact Mass423.22
IUPAC Nametert-butyl N-[[1-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]cyclopentyl]methyl]carbamate
SMILESCC(Oc1ccccc1F)C(=O)NNC(=O)C1(CNC(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C21H30FN3O5/c1-14(29-16-10-6-5-9-15(16)22)17(26)24-25-18(27)21(11-7-8-12-21)13-23-19(28)30-20(2,3)4/h5-6,9-10,14H,7-8,11-13H2,1-4H3,(H,23,28)(H,24,26)(H,25,27)
InChIKeyOCKKAIWAUPXTNV-UHFFFAOYSA-N
XLogP2.83
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(2-fluorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120545014
1-(4-chlorophenyl)-N'-[2-(2-fluorophenoxy)propanoyl]cyclopropane-1-carbohydrazide
CID 24546269
2-(2-fluorophenoxy)-N'-(2-methoxyacetyl)propanehydrazide
CID 47102861
2-(2-fluorophenoxy)-N'-[2-(2-fluorophenoxy)acetyl]propanehydrazide
CID 51156370
N'-[2-(2-fluorophenoxy)propanoyl]cyclobutanecarbohydrazide
CID 18158775
N'-[2-(2-tert-butylphenoxy)acetyl]-2-(2-fluorophenoxy)propanehydrazide
CID 46653812
(2S)-2-(2-fluorophenoxy)-N'-[2-(4-fluorophenyl)sulfanylacetyl]propanehydrazide
CID 7910833
2-(2-fluorophenoxy)-N-[(3-methyloxetan-3-yl)methyl]propanamide
CID 78956697
2-(2-fluorophenoxy)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide
CID 79037138
N-[2-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide
CID 46799227
[(2S)-1-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 9372574
(2R)-N'-[2-(4-bromophenyl)acetyl]-2-(2-fluorophenoxy)propanehydrazide
CID 7910909

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]cyclopentyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]cyclopentyl]methyl]carbamate (CID 71855047) is tert-butyl N-[[1-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]cyclopentyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]cyclopentyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]cyclopentyl]methyl]carbamate is CC(Oc1ccccc1F)C(=O)NNC(=O)C1(CNC(=O)OC(C)(C)C)CCCC1.
What is the InChIKey of tert-butyl N-[[1-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]cyclopentyl]methyl]carbamate?
The InChIKey is OCKKAIWAUPXTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O5/c1-14(29-16-10-6-5-9-15(16)22)17(26)24-25-18(27)21(11-7-8-12-21)13-23-19(28)30-20(2,3)4/h5-6,9-10,14H,7-8,11-13H2,1-4H3,(H,23,28)(H,24,26)(H,25,27).
What are the key properties of tert-butyl N-[[1-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]cyclopentyl]methyl]carbamate?
tert-butyl N-[[1-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]cyclopentyl]methyl]carbamate has a molecular weight of 423.49 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]cyclopentyl]methyl]carbamate is sourced from PubChem (CID 71855047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).