[(2S)-1-chloro-3-(dibenzylamino)propan-2-yl] acetate

C19H22ClNO2 — CID 89478837

IUPAC[(2S)-1-chloro-3-(dibenzylamino)propan-2-yl] acetate
SMILESCC(=O)O[C@H](CCl)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H22ClNO2/c1-16(22)23-19(12-20)15-21(13-17-8-4-2-5-9-17)14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3/t19-/m1/s1
InChIKeyUEGGOHLHMJQHPY-LJQANCHMSA-N
MW331.84 g/mol
LogP3.86
Rot. Bonds8

About [(2S)-1-chloro-3-(dibenzylamino)propan-2-yl] acetate

[(2S)-1-chloro-3-(dibenzylamino)propan-2-yl] acetate (PubChem CID 89478837) has the molecular formula C19H22ClNO2 and a molecular weight of 331.84 g/mol. Its IUPAC name is [(2S)-1-chloro-3-(dibenzylamino)propan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-chloro-3-(dibenzylamino)propan-2-yl] acetate
PubChem CID89478837
Molecular FormulaC19H22ClNO2
Molecular Weight331.84 g/mol
Exact Mass331.13
IUPAC Name[(2S)-1-chloro-3-(dibenzylamino)propan-2-yl] acetate
SMILESCC(=O)O[C@H](CCl)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H22ClNO2/c1-16(22)23-19(12-20)15-21(13-17-8-4-2-5-9-17)14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3/t19-/m1/s1
InChIKeyUEGGOHLHMJQHPY-LJQANCHMSA-N
XLogP3.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.84
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-chloro-3-(dibenzylamino)propanoate
CID 11709488
[(2S)-1-[4-[[(2S)-4-acetamido-2-acetyloxybutyl]-benzylamino]butyl-benzylamino]-6-oxoheptan-2-yl] acetate;sulfane
CID 159999660
[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] acetate
CID 14059972
[(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate
CID 118705262
(2S)-2-[(dibenzylamino)methyl]butan-1-ol
CID 102574363
ethane;(3-oxo-1-phenylbutan-2-yl) acetate
CID 143592709
1-(dibenzylamino)propane-2-sulfonic acid
CID 86077306
N-[3-(dibenzylamino)-1-oxo-1-phenylpropan-2-yl]acetamide
CID 90765591
ethyl (2S)-2,3-bis(dibenzylamino)propanoate
CID 146168369
3-[(dibenzylamino)methyl]-4-methoxy-4-oxobutanoic acid
CID 139720772
(2S,3S)-2-acetyloxy-3-(dibenzylamino)-4-phenylbutanoic acid
CID 22880944
(2R)-1-(dibenzylamino)-2,6-dimethylheptan-3-one
CID 11099804

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-chloro-3-(dibenzylamino)propan-2-yl] acetate?
The IUPAC name of [(2S)-1-chloro-3-(dibenzylamino)propan-2-yl] acetate (CID 89478837) is [(2S)-1-chloro-3-(dibenzylamino)propan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-chloro-3-(dibenzylamino)propan-2-yl] acetate?
The canonical SMILES for [(2S)-1-chloro-3-(dibenzylamino)propan-2-yl] acetate is CC(=O)O[C@H](CCl)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(2S)-1-chloro-3-(dibenzylamino)propan-2-yl] acetate?
The InChIKey is UEGGOHLHMJQHPY-LJQANCHMSA-N. The full InChI is InChI=1S/C19H22ClNO2/c1-16(22)23-19(12-20)15-21(13-17-8-4-2-5-9-17)14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3/t19-/m1/s1.
What are the key properties of [(2S)-1-chloro-3-(dibenzylamino)propan-2-yl] acetate?
[(2S)-1-chloro-3-(dibenzylamino)propan-2-yl] acetate has a molecular weight of 331.84 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-chloro-3-(dibenzylamino)propan-2-yl] acetate is sourced from PubChem (CID 89478837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).