3-cyanopropyl 2-[(4-tert-butylbenzoyl)amino]acetate

C17H22N2O3 — CID 30823960

IUPAC3-cyanopropyl 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)OCCCC#N)cc1
InChIInChI=1S/C17H22N2O3/c1-17(2,3)14-8-6-13(7-9-14)16(21)19-12-15(20)22-11-5-4-10-18/h6-9H,4-5,11-12H2,1-3H3,(H,19,21)
InChIKeyFAFFRJOWEAMJPG-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.56
Rot. Bonds6

About 3-cyanopropyl 2-[(4-tert-butylbenzoyl)amino]acetate

3-cyanopropyl 2-[(4-tert-butylbenzoyl)amino]acetate (PubChem CID 30823960) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-cyanopropyl 2-[(4-tert-butylbenzoyl)amino]acetate.

Molecular Properties

Compound Name3-cyanopropyl 2-[(4-tert-butylbenzoyl)amino]acetate
PubChem CID30823960
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name3-cyanopropyl 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)OCCCC#N)cc1
InChIInChI=1S/C17H22N2O3/c1-17(2,3)14-8-6-13(7-9-14)16(21)19-12-15(20)22-11-5-4-10-18/h6-9H,4-5,11-12H2,1-3H3,(H,19,21)
InChIKeyFAFFRJOWEAMJPG-UHFFFAOYSA-N
XLogP2.56
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.56
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

cyanomethyl 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854521
3-phenoxypropyl 2-[(4-tert-butylbenzoyl)amino]acetate
CID 55568498
[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 24671340
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 8920532
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 8920438
[2-(2-cyanoethylamino)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827758
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854498
cyanomethyl 2-[(4-chlorobenzoyl)amino]acetate
CID 4687610
cyanomethyl 2-[(4-bromobenzoyl)amino]acetate
CID 9364242
tridecyl 2-[(4-ethylbenzoyl)amino]acetate
CID 6422884
4-tert-butyl-N-[2-(3-methoxypropylamino)-2-oxoethyl]benzamide
CID 35513820
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 9492401

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl 2-[(4-tert-butylbenzoyl)amino]acetate?
The IUPAC name of 3-cyanopropyl 2-[(4-tert-butylbenzoyl)amino]acetate (CID 30823960) is 3-cyanopropyl 2-[(4-tert-butylbenzoyl)amino]acetate.
What is the SMILES notation for 3-cyanopropyl 2-[(4-tert-butylbenzoyl)amino]acetate?
The canonical SMILES for 3-cyanopropyl 2-[(4-tert-butylbenzoyl)amino]acetate is CC(C)(C)c1ccc(C(=O)NCC(=O)OCCCC#N)cc1.
What is the InChIKey of 3-cyanopropyl 2-[(4-tert-butylbenzoyl)amino]acetate?
The InChIKey is FAFFRJOWEAMJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-17(2,3)14-8-6-13(7-9-14)16(21)19-12-15(20)22-11-5-4-10-18/h6-9H,4-5,11-12H2,1-3H3,(H,19,21).
What are the key properties of 3-cyanopropyl 2-[(4-tert-butylbenzoyl)amino]acetate?
3-cyanopropyl 2-[(4-tert-butylbenzoyl)amino]acetate has a molecular weight of 302.37 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl 2-[(4-tert-butylbenzoyl)amino]acetate is sourced from PubChem (CID 30823960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).