[(2S)-1-amino-3-chloropropan-2-yl] phenyl carbonate

C10H12ClNO3 — CID 89478690

IUPAC[(2S)-1-amino-3-chloropropan-2-yl] phenyl carbonate
SMILESNC[C@@H](CCl)OC(=O)Oc1ccccc1
InChIInChI=1S/C10H12ClNO3/c11-6-9(7-12)15-10(13)14-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2/t9-/m1/s1
InChIKeyIHVUDVKJFKEHCJ-SECBINFHSA-N
MW229.66 g/mol
LogP1.77
Rot. Bonds4

About [(2S)-1-amino-3-chloropropan-2-yl] phenyl carbonate

[(2S)-1-amino-3-chloropropan-2-yl] phenyl carbonate (PubChem CID 89478690) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is [(2S)-1-amino-3-chloropropan-2-yl] phenyl carbonate.

Molecular Properties

Compound Name[(2S)-1-amino-3-chloropropan-2-yl] phenyl carbonate
PubChem CID89478690
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Name[(2S)-1-amino-3-chloropropan-2-yl] phenyl carbonate
SMILESNC[C@@H](CCl)OC(=O)Oc1ccccc1
InChIInChI=1S/C10H12ClNO3/c11-6-9(7-12)15-10(13)14-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2/t9-/m1/s1
InChIKeyIHVUDVKJFKEHCJ-SECBINFHSA-N
XLogP1.77
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 89415132
CID 89415132
phenyl 2,3-dichloropropanoate
CID 15055281
phenyl 1,2,2-trichloroethyl carbonate
CID 175415012
[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl] phenyl carbonate
CID 89478513
phenyl 1,2,2,2-tetrachloroethyl carbonate
CID 67688124
nonan-4-yl phenyl carbonate
CID 152553263
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
ethane;methyl phenyl carbonate
CID 91113838
tert-butyl (2S)-2-phenoxycarbonyloxypropanoate
CID 177161092
phenyl 2-(aminomethyl)butanoate
CID 174556274
(2-hydroxy-1,2-diphenylethyl) phenyl carbonate
CID 139623038
[4-(4-phenoxycarbonyloxyphenyl)phenyl] phenyl carbonate
CID 143295310

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-3-chloropropan-2-yl] phenyl carbonate?
The IUPAC name of [(2S)-1-amino-3-chloropropan-2-yl] phenyl carbonate (CID 89478690) is [(2S)-1-amino-3-chloropropan-2-yl] phenyl carbonate.
What is the SMILES notation for [(2S)-1-amino-3-chloropropan-2-yl] phenyl carbonate?
The canonical SMILES for [(2S)-1-amino-3-chloropropan-2-yl] phenyl carbonate is NC[C@@H](CCl)OC(=O)Oc1ccccc1.
What is the InChIKey of [(2S)-1-amino-3-chloropropan-2-yl] phenyl carbonate?
The InChIKey is IHVUDVKJFKEHCJ-SECBINFHSA-N. The full InChI is InChI=1S/C10H12ClNO3/c11-6-9(7-12)15-10(13)14-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2/t9-/m1/s1.
What are the key properties of [(2S)-1-amino-3-chloropropan-2-yl] phenyl carbonate?
[(2S)-1-amino-3-chloropropan-2-yl] phenyl carbonate has a molecular weight of 229.66 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-3-chloropropan-2-yl] phenyl carbonate is sourced from PubChem (CID 89478690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).