methyl 2-[[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]-2-methylpropanoate

C25H31ClN2O6 — CID 10206693

IUPACmethyl 2-[[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1ccccc1OCC(O)CN1CCC(Oc2ccc(Cl)cc2)C1
InChIInChI=1S/C25H31ClN2O6/c1-25(2,24(31)32-3)27-23(30)21-6-4-5-7-22(21)33-16-18(29)14-28-13-12-20(15-28)34-19-10-8-17(26)9-11-19/h4-11,18,20,29H,12-16H2,1-3H3,(H,27,30)
InChIKeyITTHNWIVJRLOLO-UHFFFAOYSA-N
MW490.98 g/mol
LogP2.91
Rot. Bonds10

About methyl 2-[[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]-2-methylpropanoate

methyl 2-[[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]-2-methylpropanoate (PubChem CID 10206693) has the molecular formula C25H31ClN2O6 and a molecular weight of 490.98 g/mol. Its IUPAC name is methyl 2-[[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]-2-methylpropanoate
PubChem CID10206693
Molecular FormulaC25H31ClN2O6
Molecular Weight490.98 g/mol
Exact Mass490.19
IUPAC Namemethyl 2-[[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1ccccc1OCC(O)CN1CCC(Oc2ccc(Cl)cc2)C1
InChIInChI=1S/C25H31ClN2O6/c1-25(2,24(31)32-3)27-23(30)21-6-4-5-7-22(21)33-16-18(29)14-28-13-12-20(15-28)34-19-10-8-17(26)9-11-19/h4-11,18,20,29H,12-16H2,1-3H3,(H,27,30)
InChIKeyITTHNWIVJRLOLO-UHFFFAOYSA-N
XLogP2.91
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.98
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]-2-methylpropanoate with MolForge

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Related Compounds

methyl 2-[[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]acetate
CID 10141592
2-[2-[(2R)-3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 154072204
1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
CID 10294850
N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]-1H-pyrrole-2-carboxamide
CID 10161421
N-[2-[3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 10159022
N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]pyrazine-2-carboxamide
CID 10205351
N-[2-[2-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]hydrazinyl]-2-oxoethyl]benzamide
CID 174448780
methyl 2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzoate
CID 10135790
1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 141041922
1-[7-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]indol-1-yl]ethanone
CID 10224508
N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-4-methylphenyl]cyclobutanecarboxamide
CID 10226384
2-[5-chloro-2-[2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide
CID 70108048

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]-2-methylpropanoate (CID 10206693) is methyl 2-[[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NC(=O)c1ccccc1OCC(O)CN1CCC(Oc2ccc(Cl)cc2)C1.
What is the InChIKey of methyl 2-[[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]-2-methylpropanoate?
The InChIKey is ITTHNWIVJRLOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O6/c1-25(2,24(31)32-3)27-23(30)21-6-4-5-7-22(21)33-16-18(29)14-28-13-12-20(15-28)34-19-10-8-17(26)9-11-19/h4-11,18,20,29H,12-16H2,1-3H3,(H,27,30).
What are the key properties of methyl 2-[[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]-2-methylpropanoate?
methyl 2-[[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]-2-methylpropanoate has a molecular weight of 490.98 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 10206693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).