[(2R)-1-[carbamoyl(methyl)carbamoyl]oxy-3-(4-methylphenyl)propan-2-yl]azanium chloride

C13H20ClN3O3 — CID 160667231

IUPAC[(2R)-1-[carbamoyl(methyl)carbamoyl]oxy-3-(4-methylphenyl)propan-2-yl]azanium chloride
SMILESCc1ccc(C[C@@H]([NH3+])COC(=O)N(C)C(N)=O)cc1.[Cl-]
InChIInChI=1S/C13H19N3O3.ClH/c1-9-3-5-10(6-4-9)7-11(14)8-19-13(18)16(2)12(15)17;/h3-6,11H,7-8,14H2,1-2H3,(H2,15,17);1H/t11-;/m1./s1
InChIKeyOJHGQRFXMBIMAG-RFVHGSKJSA-N
MW301.77 g/mol
LogP-2.70
Rot. Bonds4

About [(2R)-1-[carbamoyl(methyl)carbamoyl]oxy-3-(4-methylphenyl)propan-2-yl]azanium chloride

[(2R)-1-[carbamoyl(methyl)carbamoyl]oxy-3-(4-methylphenyl)propan-2-yl]azanium chloride (PubChem CID 160667231) has the molecular formula C13H20ClN3O3 and a molecular weight of 301.77 g/mol. Its IUPAC name is [(2R)-1-[carbamoyl(methyl)carbamoyl]oxy-3-(4-methylphenyl)propan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2R)-1-[carbamoyl(methyl)carbamoyl]oxy-3-(4-methylphenyl)propan-2-yl]azanium chloride
PubChem CID160667231
Molecular FormulaC13H20ClN3O3
Molecular Weight301.77 g/mol
Exact Mass301.12
IUPAC Name[(2R)-1-[carbamoyl(methyl)carbamoyl]oxy-3-(4-methylphenyl)propan-2-yl]azanium chloride
SMILESCc1ccc(C[C@@H]([NH3+])COC(=O)N(C)C(N)=O)cc1.[Cl-]
InChIInChI=1S/C13H19N3O3.ClH/c1-9-3-5-10(6-4-9)7-11(14)8-19-13(18)16(2)12(15)17;/h3-6,11H,7-8,14H2,1-2H3,(H2,15,17);1H/t11-;/m1./s1
InChIKeyOJHGQRFXMBIMAG-RFVHGSKJSA-N
XLogP-2.70
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 5-2.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-2-amino-3-phenylpropyl] N-carbamoyl-N-methylcarbamate
CID 118351614
N-carbamoyl-N,4-dimethylbenzamide
CID 69411182
[1-carboxy-2-(4-methylphenyl)ethyl]azanium
CID 59236931
2-amino-3-(4-methylphenyl)propanamide
CID 18981163
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
N-methyl-N-[1-(4-methylphenyl)propan-2-yl]acetamide
CID 165361906
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
2-(methylamino)-3-(4-methylphenyl)propanamide
CID 59568547
[(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis[(4-methylphenyl)methyl]carbamate
CID 150964358
2-amino-N-methyl-N-[1-(4-methylphenyl)propan-2-yl]acetamide;hydrochloride
CID 119330274
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206
methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[carbamoyl(methyl)carbamoyl]oxy-3-(4-methylphenyl)propan-2-yl]azanium chloride?
The IUPAC name of [(2R)-1-[carbamoyl(methyl)carbamoyl]oxy-3-(4-methylphenyl)propan-2-yl]azanium chloride (CID 160667231) is [(2R)-1-[carbamoyl(methyl)carbamoyl]oxy-3-(4-methylphenyl)propan-2-yl]azanium chloride.
What is the SMILES notation for [(2R)-1-[carbamoyl(methyl)carbamoyl]oxy-3-(4-methylphenyl)propan-2-yl]azanium chloride?
The canonical SMILES for [(2R)-1-[carbamoyl(methyl)carbamoyl]oxy-3-(4-methylphenyl)propan-2-yl]azanium chloride is Cc1ccc(C[C@@H]([NH3+])COC(=O)N(C)C(N)=O)cc1.[Cl-].
What is the InChIKey of [(2R)-1-[carbamoyl(methyl)carbamoyl]oxy-3-(4-methylphenyl)propan-2-yl]azanium chloride?
The InChIKey is OJHGQRFXMBIMAG-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H19N3O3.ClH/c1-9-3-5-10(6-4-9)7-11(14)8-19-13(18)16(2)12(15)17;/h3-6,11H,7-8,14H2,1-2H3,(H2,15,17);1H/t11-;/m1./s1.
What are the key properties of [(2R)-1-[carbamoyl(methyl)carbamoyl]oxy-3-(4-methylphenyl)propan-2-yl]azanium chloride?
[(2R)-1-[carbamoyl(methyl)carbamoyl]oxy-3-(4-methylphenyl)propan-2-yl]azanium chloride has a molecular weight of 301.77 g/mol, XLogP of -2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[carbamoyl(methyl)carbamoyl]oxy-3-(4-methylphenyl)propan-2-yl]azanium chloride is sourced from PubChem (CID 160667231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).