4-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]phenyl]benzoic acid

C24H29NO4 — CID 125003137

IUPAC4-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]phenyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCCCC[C@H]1c1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C24H29NO4/c1-24(2,3)29-23(28)25-15-6-4-5-10-21(25)20-9-7-8-19(16-20)17-11-13-18(14-12-17)22(26)27/h7-9,11-14,16,21H,4-6,10,15H2,1-3H3,(H,26,27)/t21-/m0/s1
InChIKeySPKIASNNEPWQPZ-NRFANRHFSA-N
MW395.50 g/mol
LogP5.90
Rot. Bonds3

About 4-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]phenyl]benzoic acid

4-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]phenyl]benzoic acid (PubChem CID 125003137) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is 4-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]phenyl]benzoic acid
PubChem CID125003137
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name4-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]phenyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCCCC[C@H]1c1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C24H29NO4/c1-24(2,3)29-23(28)25-15-6-4-5-10-21(25)20-9-7-8-19(16-20)17-11-13-18(14-12-17)22(26)27/h7-9,11-14,16,21H,4-6,10,15H2,1-3H3,(H,26,27)/t21-/m0/s1
InChIKeySPKIASNNEPWQPZ-NRFANRHFSA-N
XLogP5.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124941221
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
tert-butyl 2-(3-trimethylsilylphenyl)pyrrolidine-1-carboxylate
CID 71207301
tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate
CID 91798847
tert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 74889513
tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 102390009
2-methoxy-2-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]acetic acid
CID 69333063
tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
CID 155788326

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]phenyl]benzoic acid?
The IUPAC name of 4-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]phenyl]benzoic acid (CID 125003137) is 4-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]phenyl]benzoic acid is CC(C)(C)OC(=O)N1CCCCC[C@H]1c1cccc(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]phenyl]benzoic acid?
The InChIKey is SPKIASNNEPWQPZ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29NO4/c1-24(2,3)29-23(28)25-15-6-4-5-10-21(25)20-9-7-8-19(16-20)17-11-13-18(14-12-17)22(26)27/h7-9,11-14,16,21H,4-6,10,15H2,1-3H3,(H,26,27)/t21-/m0/s1.
What are the key properties of 4-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]phenyl]benzoic acid?
4-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]phenyl]benzoic acid has a molecular weight of 395.50 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 125003137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).