tert-butyl (3S)-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate

C30H45NO5 — CID 121340419

IUPACtert-butyl (3S)-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
SMILESCOCC(C)(C)CC1CC(c2cc([C@@H](CCCOCc3ccccc3)CC(=O)OC(C)(C)C)no2)C1
InChIInChI=1S/C30H45NO5/c1-29(2,3)35-28(32)17-24(13-10-14-34-20-22-11-8-7-9-12-22)26-18-27(36-31-26)25-15-23(16-25)19-30(4,5)21-33-6/h7-9,11-12,18,23-25H,10,13-17,19-21H2,1-6H3/t23?,24-,25?/m0/s1
InChIKeyIMEZBHXPUANPGD-BQCMWAFGSA-N
MW499.69 g/mol
LogP7.04
Rot. Bonds14

About tert-butyl (3S)-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate

tert-butyl (3S)-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate (PubChem CID 121340419) has the molecular formula C30H45NO5 and a molecular weight of 499.69 g/mol. Its IUPAC name is tert-butyl (3S)-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
PubChem CID121340419
Molecular FormulaC30H45NO5
Molecular Weight499.69 g/mol
Exact Mass499.33
IUPAC Nametert-butyl (3S)-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
SMILESCOCC(C)(C)CC1CC(c2cc([C@@H](CCCOCc3ccccc3)CC(=O)OC(C)(C)C)no2)C1
InChIInChI=1S/C30H45NO5/c1-29(2,3)35-28(32)17-24(13-10-14-34-20-22-11-8-7-9-12-22)26-18-27(36-31-26)25-15-23(16-25)19-30(4,5)21-33-6/h7-9,11-12,18,23-25H,10,13-17,19-21H2,1-6H3/t23?,24-,25?/m0/s1
InChIKeyIMEZBHXPUANPGD-BQCMWAFGSA-N
XLogP7.04
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.69
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate?
The IUPAC name of tert-butyl (3S)-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate (CID 121340419) is tert-butyl (3S)-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate.
What is the SMILES notation for tert-butyl (3S)-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate?
The canonical SMILES for tert-butyl (3S)-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate is COCC(C)(C)CC1CC(c2cc([C@@H](CCCOCc3ccccc3)CC(=O)OC(C)(C)C)no2)C1.
What is the InChIKey of tert-butyl (3S)-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate?
The InChIKey is IMEZBHXPUANPGD-BQCMWAFGSA-N. The full InChI is InChI=1S/C30H45NO5/c1-29(2,3)35-28(32)17-24(13-10-14-34-20-22-11-8-7-9-12-22)26-18-27(36-31-26)25-15-23(16-25)19-30(4,5)21-33-6/h7-9,11-12,18,23-25H,10,13-17,19-21H2,1-6H3/t23?,24-,25?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate?
tert-butyl (3S)-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate has a molecular weight of 499.69 g/mol, XLogP of 7.04, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate is sourced from PubChem (CID 121340419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).