[(2S)-2-(dibenzylamino)oxypropyl] 3-chlorobenzoate

C24H24ClNO3 — CID 25260505

IUPAC[(2S)-2-(dibenzylamino)oxypropyl] 3-chlorobenzoate
SMILESC[C@@H](COC(=O)c1cccc(Cl)c1)ON(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H24ClNO3/c1-19(18-28-24(27)22-13-8-14-23(25)15-22)29-26(16-20-9-4-2-5-10-20)17-21-11-6-3-7-12-21/h2-15,19H,16-18H2,1H3/t19-/m0/s1
InChIKeyKPWMZHYYUMAGCF-IBGZPJMESA-N
MW409.91 g/mol
LogP5.52
Rot. Bonds9

About [(2S)-2-(dibenzylamino)oxypropyl] 3-chlorobenzoate

[(2S)-2-(dibenzylamino)oxypropyl] 3-chlorobenzoate (PubChem CID 25260505) has the molecular formula C24H24ClNO3 and a molecular weight of 409.91 g/mol. Its IUPAC name is [(2S)-2-(dibenzylamino)oxypropyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[(2S)-2-(dibenzylamino)oxypropyl] 3-chlorobenzoate
PubChem CID25260505
Molecular FormulaC24H24ClNO3
Molecular Weight409.91 g/mol
Exact Mass409.14
IUPAC Name[(2S)-2-(dibenzylamino)oxypropyl] 3-chlorobenzoate
SMILESC[C@@H](COC(=O)c1cccc(Cl)c1)ON(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H24ClNO3/c1-19(18-28-24(27)22-13-8-14-23(25)15-22)29-26(16-20-9-4-2-5-10-20)17-21-11-6-3-7-12-21/h2-15,19H,16-18H2,1H3/t19-/m0/s1
InChIKeyKPWMZHYYUMAGCF-IBGZPJMESA-N
XLogP5.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.91
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl(methyl)amino]-1-(3-chlorophenyl)propan-1-one
CID 62050558
2-(2-methylpropoxy)ethyl 3-chlorobenzoate
CID 71145273
3-(dibenzylamino)oxybutanoic acid
CID 57058086
[2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-chlorobenzoate
CID 9067673
benzoyl 3-chlorobenzenecarboperoxoate
CID 174735202
1-(2-methylpropoxy)propan-2-yl 3-chlorobenzoate
CID 71145410
4-methylpentan-2-yl 3-chlorobenzoate
CID 91716229
argon;(3-chlorophenyl)methyl benzoate
CID 174492322
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
1-ethoxypropan-2-yl 3-chlorobenzoate
CID 71145006
[2-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate
CID 2503816
N-benzyl-3-chloro-N-propylbenzamide
CID 71026265

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(dibenzylamino)oxypropyl] 3-chlorobenzoate?
The IUPAC name of [(2S)-2-(dibenzylamino)oxypropyl] 3-chlorobenzoate (CID 25260505) is [(2S)-2-(dibenzylamino)oxypropyl] 3-chlorobenzoate.
What is the SMILES notation for [(2S)-2-(dibenzylamino)oxypropyl] 3-chlorobenzoate?
The canonical SMILES for [(2S)-2-(dibenzylamino)oxypropyl] 3-chlorobenzoate is C[C@@H](COC(=O)c1cccc(Cl)c1)ON(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(2S)-2-(dibenzylamino)oxypropyl] 3-chlorobenzoate?
The InChIKey is KPWMZHYYUMAGCF-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24ClNO3/c1-19(18-28-24(27)22-13-8-14-23(25)15-22)29-26(16-20-9-4-2-5-10-20)17-21-11-6-3-7-12-21/h2-15,19H,16-18H2,1H3/t19-/m0/s1.
What are the key properties of [(2S)-2-(dibenzylamino)oxypropyl] 3-chlorobenzoate?
[(2S)-2-(dibenzylamino)oxypropyl] 3-chlorobenzoate has a molecular weight of 409.91 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(dibenzylamino)oxypropyl] 3-chlorobenzoate is sourced from PubChem (CID 25260505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).