2-chloroethyl [(2S)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] carbonate

C14H20ClNO4 — CID 15438258

IUPAC2-chloroethyl [(2S)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] carbonate
SMILESC[C@@H](N[C@@H](CO)COC(=O)OCCCl)c1ccccc1
InChIInChI=1S/C14H20ClNO4/c1-11(12-5-3-2-4-6-12)16-13(9-17)10-20-14(18)19-8-7-15/h2-6,11,13,16-17H,7-10H2,1H3/t11-,13+/m1/s1
InChIKeyKCCHIFMJPYZEDA-YPMHNXCESA-N
MW301.77 g/mol
LogP2.09
Rot. Bonds8

About 2-chloroethyl [(2S)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] carbonate

2-chloroethyl [(2S)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] carbonate (PubChem CID 15438258) has the molecular formula C14H20ClNO4 and a molecular weight of 301.77 g/mol. Its IUPAC name is 2-chloroethyl [(2S)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] carbonate.

Molecular Properties

Compound Name2-chloroethyl [(2S)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] carbonate
PubChem CID15438258
Molecular FormulaC14H20ClNO4
Molecular Weight301.77 g/mol
Exact Mass301.11
IUPAC Name2-chloroethyl [(2S)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] carbonate
SMILESC[C@@H](N[C@@H](CO)COC(=O)OCCCl)c1ccccc1
InChIInChI=1S/C14H20ClNO4/c1-11(12-5-3-2-4-6-12)16-13(9-17)10-20-14(18)19-8-7-15/h2-6,11,13,16-17H,7-10H2,1H3/t11-,13+/m1/s1
InChIKeyKCCHIFMJPYZEDA-YPMHNXCESA-N
XLogP2.09
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl [(2S)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] carbonate?
The IUPAC name of 2-chloroethyl [(2S)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] carbonate (CID 15438258) is 2-chloroethyl [(2S)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] carbonate.
What is the SMILES notation for 2-chloroethyl [(2S)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] carbonate?
The canonical SMILES for 2-chloroethyl [(2S)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] carbonate is C[C@@H](N[C@@H](CO)COC(=O)OCCCl)c1ccccc1.
What is the InChIKey of 2-chloroethyl [(2S)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] carbonate?
The InChIKey is KCCHIFMJPYZEDA-YPMHNXCESA-N. The full InChI is InChI=1S/C14H20ClNO4/c1-11(12-5-3-2-4-6-12)16-13(9-17)10-20-14(18)19-8-7-15/h2-6,11,13,16-17H,7-10H2,1H3/t11-,13+/m1/s1.
What are the key properties of 2-chloroethyl [(2S)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] carbonate?
2-chloroethyl [(2S)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] carbonate has a molecular weight of 301.77 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl [(2S)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] carbonate is sourced from PubChem (CID 15438258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).