methyl (2R)-2-chloro-3-(dibenzylamino)propanoate

C18H20ClNO2 — CID 11709488

IUPACmethyl (2R)-2-chloro-3-(dibenzylamino)propanoate
SMILESCOC(=O)[C@H](Cl)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H20ClNO2/c1-22-18(21)17(19)14-20(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,17H,12-14H2,1H3/t17-/m1/s1
InChIKeyDUHPPSNWMYHJNC-QGZVFWFLSA-N
MW317.82 g/mol
LogP3.47
Rot. Bonds7

About methyl (2R)-2-chloro-3-(dibenzylamino)propanoate

methyl (2R)-2-chloro-3-(dibenzylamino)propanoate (PubChem CID 11709488) has the molecular formula C18H20ClNO2 and a molecular weight of 317.82 g/mol. Its IUPAC name is methyl (2R)-2-chloro-3-(dibenzylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-chloro-3-(dibenzylamino)propanoate
PubChem CID11709488
Molecular FormulaC18H20ClNO2
Molecular Weight317.82 g/mol
Exact Mass317.12
IUPAC Namemethyl (2R)-2-chloro-3-(dibenzylamino)propanoate
SMILESCOC(=O)[C@H](Cl)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H20ClNO2/c1-22-18(21)17(19)14-20(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,17H,12-14H2,1H3/t17-/m1/s1
InChIKeyDUHPPSNWMYHJNC-QGZVFWFLSA-N
XLogP3.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.47
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

3-[(dibenzylamino)methyl]-4-methoxy-4-oxobutanoic acid
CID 139720772
methyl 2-[(dibenzylamino)methyl]but-3-enoate
CID 10924921
methyl (2S)-3-(dibenzylamino)-2-(4-fluorophenyl)propanoate
CID 162417339
azane;methyl (2R)-2-chloro-3-phenylpropanoate
CID 135340026
methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate
CID 60612566
dimethyl 2-[(2R)-1-benzylsulfanyl-3-(dibenzylamino)propan-2-yl]propanedioate
CID 122542789
methyl (2S)-3-(dibenzylamino)-2-[methyl(prop-2-ynyl)amino]propanoate
CID 102185593
methyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate
CID 13358917
methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
CID 134946688
methyl 2-chloro-4-phenylmethoxybutanoate
CID 121009270
[(2S)-1-chloro-3-(dibenzylamino)propan-2-yl] acetate
CID 89478837
ethyl (2S)-2,3-bis(dibenzylamino)propanoate
CID 146168369

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-chloro-3-(dibenzylamino)propanoate?
The IUPAC name of methyl (2R)-2-chloro-3-(dibenzylamino)propanoate (CID 11709488) is methyl (2R)-2-chloro-3-(dibenzylamino)propanoate.
What is the SMILES notation for methyl (2R)-2-chloro-3-(dibenzylamino)propanoate?
The canonical SMILES for methyl (2R)-2-chloro-3-(dibenzylamino)propanoate is COC(=O)[C@H](Cl)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl (2R)-2-chloro-3-(dibenzylamino)propanoate?
The InChIKey is DUHPPSNWMYHJNC-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H20ClNO2/c1-22-18(21)17(19)14-20(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,17H,12-14H2,1H3/t17-/m1/s1.
What are the key properties of methyl (2R)-2-chloro-3-(dibenzylamino)propanoate?
methyl (2R)-2-chloro-3-(dibenzylamino)propanoate has a molecular weight of 317.82 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-chloro-3-(dibenzylamino)propanoate is sourced from PubChem (CID 11709488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).