benzyl acetate;ethyl (2R)-2-(3-chloropropylamino)propanoate

C17H26ClNO4 — CID 123334290

IUPACbenzyl acetate;ethyl (2R)-2-(3-chloropropylamino)propanoate
SMILESCC(=O)OCc1ccccc1.CCOC(=O)[C@@H](C)NCCCCl
InChIInChI=1S/C9H10O2.C8H16ClNO2/c1-8(10)11-7-9-5-3-2-4-6-9;1-3-12-8(11)7(2)10-6-4-5-9/h2-6H,7H2,1H3;7,10H,3-6H2,1-2H3/t;7-/m.1/s1
InChIKeyDIIJLCDYIMTCLA-HMZWWLAASA-N
MW343.85 g/mol
LogP2.91
Rot. Bonds8

About benzyl acetate;ethyl (2R)-2-(3-chloropropylamino)propanoate

benzyl acetate;ethyl (2R)-2-(3-chloropropylamino)propanoate (PubChem CID 123334290) has the molecular formula C17H26ClNO4 and a molecular weight of 343.85 g/mol. Its IUPAC name is benzyl acetate;ethyl (2R)-2-(3-chloropropylamino)propanoate.

Molecular Properties

Compound Namebenzyl acetate;ethyl (2R)-2-(3-chloropropylamino)propanoate
PubChem CID123334290
Molecular FormulaC17H26ClNO4
Molecular Weight343.85 g/mol
Exact Mass343.16
IUPAC Namebenzyl acetate;ethyl (2R)-2-(3-chloropropylamino)propanoate
SMILESCC(=O)OCc1ccccc1.CCOC(=O)[C@@H](C)NCCCCl
InChIInChI=1S/C9H10O2.C8H16ClNO2/c1-8(10)11-7-9-5-3-2-4-6-9;1-3-12-8(11)7(2)10-6-4-5-9/h2-6H,7H2,1H3;7,10H,3-6H2,1-2H3/t;7-/m.1/s1
InChIKeyDIIJLCDYIMTCLA-HMZWWLAASA-N
XLogP2.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl acetate;ethyl (2R)-2-(3-chloropropylamino)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

ethyl (2R)-2-(3-chloropropylamino)propanoate
CID 58382925
ethyl 2-(2-phenylmethoxycarbonylhydrazinyl)propanoate
CID 22956502
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl acetate;dodecane
CID 138609592
benzyl acetate
CID 8785
ethyl (2S)-2-(phenylmethoxyamino)propanoate
CID 100999718
benzyl acetate;butyl acetate
CID 158391193
benzyl (2S)-2-(benzylamino)propanoate
CID 15488196
benzyl (2S)-2-[3-[(2-methylpropan-2-yl)oxy]propylamino]propanoate
CID 67506981
benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoate
CID 67506291
1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid
CID 20833192
benzyl acetate;molecular nitrogen
CID 174861862

Frequently Asked Questions

What is the IUPAC name of benzyl acetate;ethyl (2R)-2-(3-chloropropylamino)propanoate?
The IUPAC name of benzyl acetate;ethyl (2R)-2-(3-chloropropylamino)propanoate (CID 123334290) is benzyl acetate;ethyl (2R)-2-(3-chloropropylamino)propanoate.
What is the SMILES notation for benzyl acetate;ethyl (2R)-2-(3-chloropropylamino)propanoate?
The canonical SMILES for benzyl acetate;ethyl (2R)-2-(3-chloropropylamino)propanoate is CC(=O)OCc1ccccc1.CCOC(=O)[C@@H](C)NCCCCl.
What is the InChIKey of benzyl acetate;ethyl (2R)-2-(3-chloropropylamino)propanoate?
The InChIKey is DIIJLCDYIMTCLA-HMZWWLAASA-N. The full InChI is InChI=1S/C9H10O2.C8H16ClNO2/c1-8(10)11-7-9-5-3-2-4-6-9;1-3-12-8(11)7(2)10-6-4-5-9/h2-6H,7H2,1H3;7,10H,3-6H2,1-2H3/t;7-/m.1/s1.
What are the key properties of benzyl acetate;ethyl (2R)-2-(3-chloropropylamino)propanoate?
benzyl acetate;ethyl (2R)-2-(3-chloropropylamino)propanoate has a molecular weight of 343.85 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl acetate;ethyl (2R)-2-(3-chloropropylamino)propanoate is sourced from PubChem (CID 123334290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).