methyl (3S)-3-[4-(4-aminophenyl)benzoyl]cyclohexane-1-carboxylate

C21H23NO3 — CID 163739634

IUPACmethyl (3S)-3-[4-(4-aminophenyl)benzoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC[C@H](C(=O)c2ccc(-c3ccc(N)cc3)cc2)C1
InChIInChI=1S/C21H23NO3/c1-25-21(24)18-4-2-3-17(13-18)20(23)16-7-5-14(6-8-16)15-9-11-19(22)12-10-15/h5-12,17-18H,2-4,13,22H2,1H3/t17-,18?/m0/s1
InChIKeyLGQJVLXDNCWQDQ-ZENAZSQFSA-N
MW337.42 g/mol
LogP4.10
Rot. Bonds4

About methyl (3S)-3-[4-(4-aminophenyl)benzoyl]cyclohexane-1-carboxylate

methyl (3S)-3-[4-(4-aminophenyl)benzoyl]cyclohexane-1-carboxylate (PubChem CID 163739634) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl (3S)-3-[4-(4-aminophenyl)benzoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[4-(4-aminophenyl)benzoyl]cyclohexane-1-carboxylate
PubChem CID163739634
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Namemethyl (3S)-3-[4-(4-aminophenyl)benzoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC[C@H](C(=O)c2ccc(-c3ccc(N)cc3)cc2)C1
InChIInChI=1S/C21H23NO3/c1-25-21(24)18-4-2-3-17(13-18)20(23)16-7-5-14(6-8-16)15-9-11-19(22)12-10-15/h5-12,17-18H,2-4,13,22H2,1H3/t17-,18?/m0/s1
InChIKeyLGQJVLXDNCWQDQ-ZENAZSQFSA-N
XLogP4.10
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-(4-aminophenyl)benzoyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl (3S)-3-[4-(4-aminophenyl)benzoyl]cyclohexane-1-carboxylate (CID 163739634) is methyl (3S)-3-[4-(4-aminophenyl)benzoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-[4-(4-aminophenyl)benzoyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl (3S)-3-[4-(4-aminophenyl)benzoyl]cyclohexane-1-carboxylate is COC(=O)C1CCC[C@H](C(=O)c2ccc(-c3ccc(N)cc3)cc2)C1.
What is the InChIKey of methyl (3S)-3-[4-(4-aminophenyl)benzoyl]cyclohexane-1-carboxylate?
The InChIKey is LGQJVLXDNCWQDQ-ZENAZSQFSA-N. The full InChI is InChI=1S/C21H23NO3/c1-25-21(24)18-4-2-3-17(13-18)20(23)16-7-5-14(6-8-16)15-9-11-19(22)12-10-15/h5-12,17-18H,2-4,13,22H2,1H3/t17-,18?/m0/s1.
What are the key properties of methyl (3S)-3-[4-(4-aminophenyl)benzoyl]cyclohexane-1-carboxylate?
methyl (3S)-3-[4-(4-aminophenyl)benzoyl]cyclohexane-1-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[4-(4-aminophenyl)benzoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 163739634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).