methyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]benzoate

C25H31NO4 — CID 100720246

IUPACmethyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]benzoate
SMILESCC[C@H](C)Oc1ccc(NC(=O)C2(c3ccc(C)cc3)CCCC2)cc1C(=O)OC
InChIInChI=1S/C25H31NO4/c1-5-18(3)30-22-13-12-20(16-21(22)23(27)29-4)26-24(28)25(14-6-7-15-25)19-10-8-17(2)9-11-19/h8-13,16,18H,5-7,14-15H2,1-4H3,(H,26,28)/t18-/m0/s1
InChIKeyCIVBLHDQNNUCOV-SFHVURJKSA-N
MW409.53 g/mol
LogP5.41
Rot. Bonds7

About methyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]benzoate

methyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]benzoate (PubChem CID 100720246) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is methyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]benzoate
PubChem CID100720246
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Namemethyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]benzoate
SMILESCC[C@H](C)Oc1ccc(NC(=O)C2(c3ccc(C)cc3)CCCC2)cc1C(=O)OC
InChIInChI=1S/C25H31NO4/c1-5-18(3)30-22-13-12-20(16-21(22)23(27)29-4)26-24(28)25(14-6-7-15-25)19-10-8-17(2)9-11-19/h8-13,16,18H,5-7,14-15H2,1-4H3,(H,26,28)/t18-/m0/s1
InChIKeyCIVBLHDQNNUCOV-SFHVURJKSA-N
XLogP5.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-butan-2-yloxy-5-[(1-phenylcyclopentanecarbonyl)amino]benzoate
CID 133246498
methyl 2-[(2R)-butan-2-yl]oxy-5-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]benzoate
CID 100747453
methyl 2-methoxy-5-[[1-(4-methylphenyl)cyclohexanecarbonyl]amino]benzoate
CID 100745550
ethyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]benzoate
CID 100746593
ethyl 5-[[1-(4-methylphenyl)cyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate
CID 100745624
methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoate
CID 100750107
methyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]benzoate
CID 100749064
ethyl 2-methoxy-5-[[1-(4-methylphenyl)cyclohexanecarbonyl]amino]benzoate
CID 100745600
methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate
CID 100748343
N-(4-butan-2-yloxy-3-methylphenyl)-1-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 133187939
N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-1-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 100664966
methyl 2-butan-2-yloxy-5-[(1-propoxycyclopentanecarbonyl)amino]benzoate
CID 133205414

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]benzoate?
The IUPAC name of methyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]benzoate (CID 100720246) is methyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]benzoate is CC[C@H](C)Oc1ccc(NC(=O)C2(c3ccc(C)cc3)CCCC2)cc1C(=O)OC.
What is the InChIKey of methyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]benzoate?
The InChIKey is CIVBLHDQNNUCOV-SFHVURJKSA-N. The full InChI is InChI=1S/C25H31NO4/c1-5-18(3)30-22-13-12-20(16-21(22)23(27)29-4)26-24(28)25(14-6-7-15-25)19-10-8-17(2)9-11-19/h8-13,16,18H,5-7,14-15H2,1-4H3,(H,26,28)/t18-/m0/s1.
What are the key properties of methyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]benzoate?
methyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]benzoate has a molecular weight of 409.53 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]benzoate is sourced from PubChem (CID 100720246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).