tert-butyl 2-[1-[3-(4-cyanophenyl)propylcarbamoyl]cyclopentyl]acetate

C22H30N2O3 — CID 22592394

IUPACtert-butyl 2-[1-[3-(4-cyanophenyl)propylcarbamoyl]cyclopentyl]acetate
SMILESCC(C)(C)OC(=O)CC1(C(=O)NCCCc2ccc(C#N)cc2)CCCC1
InChIInChI=1S/C22H30N2O3/c1-21(2,3)27-19(25)15-22(12-4-5-13-22)20(26)24-14-6-7-17-8-10-18(16-23)11-9-17/h8-11H,4-7,12-15H2,1-3H3,(H,24,26)
InChIKeyHJTPHGWKORJKPY-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.90
Rot. Bonds7

About tert-butyl 2-[1-[3-(4-cyanophenyl)propylcarbamoyl]cyclopentyl]acetate

tert-butyl 2-[1-[3-(4-cyanophenyl)propylcarbamoyl]cyclopentyl]acetate (PubChem CID 22592394) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is tert-butyl 2-[1-[3-(4-cyanophenyl)propylcarbamoyl]cyclopentyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[3-(4-cyanophenyl)propylcarbamoyl]cyclopentyl]acetate
PubChem CID22592394
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Nametert-butyl 2-[1-[3-(4-cyanophenyl)propylcarbamoyl]cyclopentyl]acetate
SMILESCC(C)(C)OC(=O)CC1(C(=O)NCCCc2ccc(C#N)cc2)CCCC1
InChIInChI=1S/C22H30N2O3/c1-21(2,3)27-19(25)15-22(12-4-5-13-22)20(26)24-14-6-7-17-8-10-18(16-23)11-9-17/h8-11H,4-7,12-15H2,1-3H3,(H,24,26)
InChIKeyHJTPHGWKORJKPY-UHFFFAOYSA-N
XLogP3.90
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[1-[3-[4-(propylideneamino)-3-sulfanylphenyl]propylcarbamoyl]cyclohexyl]propanoate
CID 142939761
methyl 1-[[(2S)-2-[[2-[3-(4-cyanophenyl)propanoylamino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]cyclopentane-1-carboxylate
CID 54197540
4-cyano-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide
CID 16889856
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
N-[3-(4-cyanophenyl)propyl]-3,3-dihydroxypropanamide
CID 154724556
tert-butyl 7-[[2-(4-cyanoanilino)acetyl]amino]heptanoate
CID 10760938
tert-butyl N-[3-[[N-[(4-cyanophenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886633
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116
tert-butyl 2-[(4-cyanophenyl)methyl-propan-2-ylamino]acetate
CID 86866922
2-[(4-cyanophenyl)methylsulfanyl]-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 55919381
3-(4-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]propanamide
CID 111333105

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[3-(4-cyanophenyl)propylcarbamoyl]cyclopentyl]acetate?
The IUPAC name of tert-butyl 2-[1-[3-(4-cyanophenyl)propylcarbamoyl]cyclopentyl]acetate (CID 22592394) is tert-butyl 2-[1-[3-(4-cyanophenyl)propylcarbamoyl]cyclopentyl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[3-(4-cyanophenyl)propylcarbamoyl]cyclopentyl]acetate?
The canonical SMILES for tert-butyl 2-[1-[3-(4-cyanophenyl)propylcarbamoyl]cyclopentyl]acetate is CC(C)(C)OC(=O)CC1(C(=O)NCCCc2ccc(C#N)cc2)CCCC1.
What is the InChIKey of tert-butyl 2-[1-[3-(4-cyanophenyl)propylcarbamoyl]cyclopentyl]acetate?
The InChIKey is HJTPHGWKORJKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-21(2,3)27-19(25)15-22(12-4-5-13-22)20(26)24-14-6-7-17-8-10-18(16-23)11-9-17/h8-11H,4-7,12-15H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl 2-[1-[3-(4-cyanophenyl)propylcarbamoyl]cyclopentyl]acetate?
tert-butyl 2-[1-[3-(4-cyanophenyl)propylcarbamoyl]cyclopentyl]acetate has a molecular weight of 370.49 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[3-(4-cyanophenyl)propylcarbamoyl]cyclopentyl]acetate is sourced from PubChem (CID 22592394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).