methyl 1-amino-2-phenylcyclohexane-1-carboxylate;4-methylbenzenesulfonic acid

C21H27NO5S — CID 87250063

IUPACmethyl 1-amino-2-phenylcyclohexane-1-carboxylate;4-methylbenzenesulfonic acid
SMILESCOC(=O)C1(N)CCCCC1c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H19NO2.C7H8O3S/c1-17-13(16)14(15)10-6-5-9-12(14)11-7-3-2-4-8-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-4,7-8,12H,5-6,9-10,15H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyDTMODRXZOSSVFY-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.46
Rot. Bonds3

About methyl 1-amino-2-phenylcyclohexane-1-carboxylate;4-methylbenzenesulfonic acid

methyl 1-amino-2-phenylcyclohexane-1-carboxylate;4-methylbenzenesulfonic acid (PubChem CID 87250063) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is methyl 1-amino-2-phenylcyclohexane-1-carboxylate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namemethyl 1-amino-2-phenylcyclohexane-1-carboxylate;4-methylbenzenesulfonic acid
PubChem CID87250063
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Namemethyl 1-amino-2-phenylcyclohexane-1-carboxylate;4-methylbenzenesulfonic acid
SMILESCOC(=O)C1(N)CCCCC1c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H19NO2.C7H8O3S/c1-17-13(16)14(15)10-6-5-9-12(14)11-7-3-2-4-8-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-4,7-8,12H,5-6,9-10,15H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyDTMODRXZOSSVFY-UHFFFAOYSA-N
XLogP3.46
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(4-methylbenzene)sulfonamido]-3-phenylpropanoate
CID 728666
2-Amino-2-methyl-3-(4-sulfophenyl)propanoic acid
CID 46885567
methyl (2S)-3-cyclohexyl-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoate
CID 172437782
Methyl 2-{[(4-methylphenyl)sulfonyl]amino}-3-phenylpropanoate
CID 334515
methyl (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 728668
methyl (2S,3S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanoate
CID 10569676
methyl (2R)-2-methyl-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 10904156
methyl (E,3S,4R)-4-[(4-methylphenyl)sulfonylamino]-3,6-diphenylhex-5-enoate
CID 45112975
Ethyl 3-(3,4-dihydronaphthalen-1-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 85399196
methyl (2S,3R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylbutanoate
CID 134984981
ethyl (2S)-3-(3,4-dihydronaphthalen-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 135055529
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3,3-diphenylpropanoate
CID 139049969

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-2-phenylcyclohexane-1-carboxylate;4-methylbenzenesulfonic acid?
The IUPAC name of methyl 1-amino-2-phenylcyclohexane-1-carboxylate;4-methylbenzenesulfonic acid (CID 87250063) is methyl 1-amino-2-phenylcyclohexane-1-carboxylate;4-methylbenzenesulfonic acid.
What is the SMILES notation for methyl 1-amino-2-phenylcyclohexane-1-carboxylate;4-methylbenzenesulfonic acid?
The canonical SMILES for methyl 1-amino-2-phenylcyclohexane-1-carboxylate;4-methylbenzenesulfonic acid is COC(=O)C1(N)CCCCC1c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of methyl 1-amino-2-phenylcyclohexane-1-carboxylate;4-methylbenzenesulfonic acid?
The InChIKey is DTMODRXZOSSVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2.C7H8O3S/c1-17-13(16)14(15)10-6-5-9-12(14)11-7-3-2-4-8-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-4,7-8,12H,5-6,9-10,15H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of methyl 1-amino-2-phenylcyclohexane-1-carboxylate;4-methylbenzenesulfonic acid?
methyl 1-amino-2-phenylcyclohexane-1-carboxylate;4-methylbenzenesulfonic acid has a molecular weight of 405.52 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-2-phenylcyclohexane-1-carboxylate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87250063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).