methyl 4-[[(2S)-1-[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate

C29H33ClFN3O6 — CID 67405655

IUPACmethyl 4-[[(2S)-1-[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OC[C@@H]2CCCN2OCC(=O)Cc2ccc3nc(Nc4ccccc4Cl)oc3c2F)CC1
InChIInChI=1S/C29H33ClFN3O6/c1-37-28(36)18-8-11-22(12-9-18)38-16-20-5-4-14-34(20)39-17-21(35)15-19-10-13-25-27(26(19)31)40-29(33-25)32-24-7-3-2-6-23(24)30/h2-3,6-7,10,13,18,20,22H,4-5,8-9,11-12,14-17H2,1H3,(H,32,33)/t18?,20-,22?/m0/s1
InChIKeySQJGONYWBJTOCB-JGBTYHIZSA-N
MW574.05 g/mol
LogP5.62
Rot. Bonds11

About methyl 4-[[(2S)-1-[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate

methyl 4-[[(2S)-1-[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (PubChem CID 67405655) has the molecular formula C29H33ClFN3O6 and a molecular weight of 574.05 g/mol. Its IUPAC name is methyl 4-[[(2S)-1-[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-1-[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
PubChem CID67405655
Molecular FormulaC29H33ClFN3O6
Molecular Weight574.05 g/mol
Exact Mass573.20
IUPAC Namemethyl 4-[[(2S)-1-[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OC[C@@H]2CCCN2OCC(=O)Cc2ccc3nc(Nc4ccccc4Cl)oc3c2F)CC1
InChIInChI=1S/C29H33ClFN3O6/c1-37-28(36)18-8-11-22(12-9-18)38-16-20-5-4-14-34(20)39-17-21(35)15-19-10-13-25-27(26(19)31)40-29(33-25)32-24-7-3-2-6-23(24)30/h2-3,6-7,10,13,18,20,22H,4-5,8-9,11-12,14-17H2,1H3,(H,32,33)/t18?,20-,22?/m0/s1
InChIKeySQJGONYWBJTOCB-JGBTYHIZSA-N
XLogP5.62
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.05
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[(2S)-1-[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-1-[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[(2S)-1-[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (CID 67405655) is methyl 4-[[(2S)-1-[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[(2S)-1-[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[(2S)-1-[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(OC[C@@H]2CCCN2OCC(=O)Cc2ccc3nc(Nc4ccccc4Cl)oc3c2F)CC1.
What is the InChIKey of methyl 4-[[(2S)-1-[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The InChIKey is SQJGONYWBJTOCB-JGBTYHIZSA-N. The full InChI is InChI=1S/C29H33ClFN3O6/c1-37-28(36)18-8-11-22(12-9-18)38-16-20-5-4-14-34(20)39-17-21(35)15-19-10-13-25-27(26(19)31)40-29(33-25)32-24-7-3-2-6-23(24)30/h2-3,6-7,10,13,18,20,22H,4-5,8-9,11-12,14-17H2,1H3,(H,32,33)/t18?,20-,22?/m0/s1.
What are the key properties of methyl 4-[[(2S)-1-[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
methyl 4-[[(2S)-1-[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate has a molecular weight of 574.05 g/mol, XLogP of 5.62, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-1-[3-[2-(2-chloroanilino)-7-fluoro-1,3-benzoxazol-6-yl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 67405655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).