methyl (4S)-4-[1-fluoro-3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]-3-methylcyclohexane-1-carboxylate

C30H36FN3O5 — CID 67405631

IUPACmethyl (4S)-4-[1-fluoro-3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]-3-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CC[C@H](OC(F)(C(=O)Cc2ccc3nc(Nc4ccccc4C)oc3c2)N2CCCC2)C(C)C1
InChIInChI=1S/C30H36FN3O5/c1-19-8-4-5-9-23(19)32-29-33-24-12-10-21(17-26(24)38-29)18-27(35)30(31,34-14-6-7-15-34)39-25-13-11-22(16-20(25)2)28(36)37-3/h4-5,8-10,12,17,20,22,25H,6-7,11,13-16,18H2,1-3H3,(H,32,33)/t20?,22?,25-,30?/m0/s1
InChIKeyMDZSNLOIPKJIHI-UGVJBGNDSA-N
MW537.63 g/mol
LogP5.70
Rot. Bonds9

About methyl (4S)-4-[1-fluoro-3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]-3-methylcyclohexane-1-carboxylate

methyl (4S)-4-[1-fluoro-3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]-3-methylcyclohexane-1-carboxylate (PubChem CID 67405631) has the molecular formula C30H36FN3O5 and a molecular weight of 537.63 g/mol. Its IUPAC name is methyl (4S)-4-[1-fluoro-3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]-3-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-[1-fluoro-3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]-3-methylcyclohexane-1-carboxylate
PubChem CID67405631
Molecular FormulaC30H36FN3O5
Molecular Weight537.63 g/mol
Exact Mass537.26
IUPAC Namemethyl (4S)-4-[1-fluoro-3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]-3-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CC[C@H](OC(F)(C(=O)Cc2ccc3nc(Nc4ccccc4C)oc3c2)N2CCCC2)C(C)C1
InChIInChI=1S/C30H36FN3O5/c1-19-8-4-5-9-23(19)32-29-33-24-12-10-21(17-26(24)38-29)18-27(35)30(31,34-14-6-7-15-34)39-25-13-11-22(16-20(25)2)28(36)37-3/h4-5,8-10,12,17,20,22,25H,6-7,11,13-16,18H2,1-3H3,(H,32,33)/t20?,22?,25-,30?/m0/s1
InChIKeyMDZSNLOIPKJIHI-UGVJBGNDSA-N
XLogP5.70
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze methyl (4S)-4-[1-fluoro-3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]-3-methylcyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[1-fluoro-3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]-3-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl (4S)-4-[1-fluoro-3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]-3-methylcyclohexane-1-carboxylate (CID 67405631) is methyl (4S)-4-[1-fluoro-3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]-3-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (4S)-4-[1-fluoro-3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]-3-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (4S)-4-[1-fluoro-3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]-3-methylcyclohexane-1-carboxylate is COC(=O)C1CC[C@H](OC(F)(C(=O)Cc2ccc3nc(Nc4ccccc4C)oc3c2)N2CCCC2)C(C)C1.
What is the InChIKey of methyl (4S)-4-[1-fluoro-3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]-3-methylcyclohexane-1-carboxylate?
The InChIKey is MDZSNLOIPKJIHI-UGVJBGNDSA-N. The full InChI is InChI=1S/C30H36FN3O5/c1-19-8-4-5-9-23(19)32-29-33-24-12-10-21(17-26(24)38-29)18-27(35)30(31,34-14-6-7-15-34)39-25-13-11-22(16-20(25)2)28(36)37-3/h4-5,8-10,12,17,20,22,25H,6-7,11,13-16,18H2,1-3H3,(H,32,33)/t20?,22?,25-,30?/m0/s1.
What are the key properties of methyl (4S)-4-[1-fluoro-3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]-3-methylcyclohexane-1-carboxylate?
methyl (4S)-4-[1-fluoro-3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]-3-methylcyclohexane-1-carboxylate has a molecular weight of 537.63 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[1-fluoro-3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]-3-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 67405631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).