benzyl 2-(3-amino-2-oxoazocan-1-yl)propanoate

C17H24N2O3 — CID 23322536

IUPACbenzyl 2-(3-amino-2-oxoazocan-1-yl)propanoate
SMILESCC(C(=O)OCc1ccccc1)N1CCCCCC(N)C1=O
InChIInChI=1S/C17H24N2O3/c1-13(17(21)22-12-14-8-4-2-5-9-14)19-11-7-3-6-10-15(18)16(19)20/h2,4-5,8-9,13,15H,3,6-7,10-12,18H2,1H3
InChIKeySKDJTCXWZGLUGW-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.85
Rot. Bonds4

About benzyl 2-(3-amino-2-oxoazocan-1-yl)propanoate

benzyl 2-(3-amino-2-oxoazocan-1-yl)propanoate (PubChem CID 23322536) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is benzyl 2-(3-amino-2-oxoazocan-1-yl)propanoate.

Molecular Properties

Compound Namebenzyl 2-(3-amino-2-oxoazocan-1-yl)propanoate
PubChem CID23322536
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Namebenzyl 2-(3-amino-2-oxoazocan-1-yl)propanoate
SMILESCC(C(=O)OCc1ccccc1)N1CCCCCC(N)C1=O
InChIInChI=1S/C17H24N2O3/c1-13(17(21)22-12-14-8-4-2-5-9-14)19-11-7-3-6-10-15(18)16(19)20/h2,4-5,8-9,13,15H,3,6-7,10-12,18H2,1H3
InChIKeySKDJTCXWZGLUGW-UHFFFAOYSA-N
XLogP1.85
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 2-(3-amino-2-oxoazocan-1-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
(3R)-3-amino-1-(1-phenylethyl)azepan-2-one
CID 154443959
benzyl 2-(3,4-dihydro-2H-quinolin-1-yl)propanoate
CID 139697216
benzyl 2-(9-azabicyclo[3.3.1]nonan-9-yl)propanoate
CID 174258999
3-amino-1-(1-phenylpropan-2-yl)pyrrolidin-2-one
CID 63012641
(2R)-2-[(3S)-3-amino-2-oxoazepan-1-yl]-N-benzyl-3-phenylpropanamide
CID 59757318
benzyl (2S)-3-methyl-2-(2-oxopiperidin-1-yl)butanoate
CID 130457082
benzyl 2-(4-oxopiperidin-1-yl)propanoate
CID 82342726
benzyl 2-(2-propan-2-yl-2,7-diazabicyclo[4.2.0]octan-7-yl)propanoate
CID 146289764
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
benzyl (2R)-2-(cyclohexanecarbonylamino)propanoate
CID 171356618
benzyl 2-pyrrolidin-1-ylacetate;ethyl 2-piperidin-1-ylpropanoate
CID 161163924

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-amino-2-oxoazocan-1-yl)propanoate?
The IUPAC name of benzyl 2-(3-amino-2-oxoazocan-1-yl)propanoate (CID 23322536) is benzyl 2-(3-amino-2-oxoazocan-1-yl)propanoate.
What is the SMILES notation for benzyl 2-(3-amino-2-oxoazocan-1-yl)propanoate?
The canonical SMILES for benzyl 2-(3-amino-2-oxoazocan-1-yl)propanoate is CC(C(=O)OCc1ccccc1)N1CCCCCC(N)C1=O.
What is the InChIKey of benzyl 2-(3-amino-2-oxoazocan-1-yl)propanoate?
The InChIKey is SKDJTCXWZGLUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-13(17(21)22-12-14-8-4-2-5-9-14)19-11-7-3-6-10-15(18)16(19)20/h2,4-5,8-9,13,15H,3,6-7,10-12,18H2,1H3.
What are the key properties of benzyl 2-(3-amino-2-oxoazocan-1-yl)propanoate?
benzyl 2-(3-amino-2-oxoazocan-1-yl)propanoate has a molecular weight of 304.39 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-amino-2-oxoazocan-1-yl)propanoate is sourced from PubChem (CID 23322536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).