trans-methyl (1R,2R)-2-[4-(4-aminophenyl)benzoyl]cyclopentane-1-carboxylate

C20H21NO3 — CID 11416053

IUPACtrans-methyl (1R,2R)-2-[4-(4-aminophenyl)benzoyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc(N)cc2)cc1
InChIInChI=1S/C20H21NO3/c1-24-20(23)18-4-2-3-17(18)19(22)15-7-5-13(6-8-15)14-9-11-16(21)12-10-14/h5-12,17-18H,2-4,21H2,1H3/t17-,18-/m1/s1
InChIKeyXOERXLWVJMDHDW-QZTJIDSGSA-N
MW323.39 g/mol
LogP3.71
Rot. Bonds4

About trans-methyl (1R,2R)-2-[4-(4-aminophenyl)benzoyl]cyclopentane-1-carboxylate

trans-methyl (1R,2R)-2-[4-(4-aminophenyl)benzoyl]cyclopentane-1-carboxylate (PubChem CID 11416053) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[4-(4-aminophenyl)benzoyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-[4-(4-aminophenyl)benzoyl]cyclopentane-1-carboxylate
PubChem CID11416053
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Nametrans-methyl (1R,2R)-2-[4-(4-aminophenyl)benzoyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc(N)cc2)cc1
InChIInChI=1S/C20H21NO3/c1-24-20(23)18-4-2-3-17(18)19(22)15-7-5-13(6-8-15)14-9-11-16(21)12-10-14/h5-12,17-18H,2-4,21H2,1H3/t17-,18-/m1/s1
InChIKeyXOERXLWVJMDHDW-QZTJIDSGSA-N
XLogP3.71
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(4-nitrophenyl)benzoyl]cyclopentane-1-carboxylate
CID 138108991
methyl (3S)-3-[4-(4-aminophenyl)benzoyl]cyclohexane-1-carboxylate
CID 163739634
methyl 2-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylate
CID 69233714
trans-methyl (1S,2S)-2-(4-methylbenzoyl)cyclopropane-1-carboxylate
CID 99992932
trans-methyl (1R,2R)-2-[4-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylate
CID 11984509
2,6-bis(4-aminobenzoyl)cyclohexan-1-one
CID 67815531
methane;trans-methyl (1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylate
CID 157167953
trans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate
CID 124585525
trans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate
CID 131114083
(2-aminocyclohexyl)-(4-phenylphenyl)methanone
CID 116579817
trans-(1S,2S)-2-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid
CID 36688340
(4-aminophenyl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 30115915

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-[4-(4-aminophenyl)benzoyl]cyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-[4-(4-aminophenyl)benzoyl]cyclopentane-1-carboxylate (CID 11416053) is trans-methyl (1R,2R)-2-[4-(4-aminophenyl)benzoyl]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-[4-(4-aminophenyl)benzoyl]cyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-[4-(4-aminophenyl)benzoyl]cyclopentane-1-carboxylate is COC(=O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc(N)cc2)cc1.
What is the InChIKey of trans-methyl (1R,2R)-2-[4-(4-aminophenyl)benzoyl]cyclopentane-1-carboxylate?
The InChIKey is XOERXLWVJMDHDW-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H21NO3/c1-24-20(23)18-4-2-3-17(18)19(22)15-7-5-13(6-8-15)14-9-11-16(21)12-10-14/h5-12,17-18H,2-4,21H2,1H3/t17-,18-/m1/s1.
What are the key properties of trans-methyl (1R,2R)-2-[4-(4-aminophenyl)benzoyl]cyclopentane-1-carboxylate?
trans-methyl (1R,2R)-2-[4-(4-aminophenyl)benzoyl]cyclopentane-1-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-[4-(4-aminophenyl)benzoyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 11416053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).