methyl 2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]-2-methylpropanoate

C31H39ClF2N2O3 — CID 10281175

IUPACmethyl 2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1cc(Cl)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C31H39ClF2N2O3/c1-30(2,3)36-17-24(23-10-8-21(33)16-27(23)34)25(18-36)28(37)35-13-11-19(12-14-35)22-9-7-20(32)15-26(22)31(4,5)29(38)39-6/h7-10,15-16,19,24-25H,11-14,17-18H2,1-6H3/t24-,25?/m0/s1
InChIKeySWCRUSBDTUXINC-SKCDSABHSA-N
MW561.11 g/mol
LogP6.29
Rot. Bonds5

About methyl 2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]-2-methylpropanoate

methyl 2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]-2-methylpropanoate (PubChem CID 10281175) has the molecular formula C31H39ClF2N2O3 and a molecular weight of 561.11 g/mol. Its IUPAC name is methyl 2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]-2-methylpropanoate
PubChem CID10281175
Molecular FormulaC31H39ClF2N2O3
Molecular Weight561.11 g/mol
Exact Mass560.26
IUPAC Namemethyl 2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1cc(Cl)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C31H39ClF2N2O3/c1-30(2,3)36-17-24(23-10-8-21(33)16-27(23)34)25(18-36)28(37)35-13-11-19(12-14-35)22-9-7-20(32)15-26(22)31(4,5)29(38)39-6/h7-10,15-16,19,24-25H,11-14,17-18H2,1-6H3/t24-,25?/m0/s1
InChIKeySWCRUSBDTUXINC-SKCDSABHSA-N
XLogP6.29
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.11
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]-2-methylpropanoate (CID 10281175) is methyl 2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]-2-methylpropanoate is COC(=O)C(C)(C)c1cc(Cl)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.
What is the InChIKey of methyl 2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]-2-methylpropanoate?
The InChIKey is SWCRUSBDTUXINC-SKCDSABHSA-N. The full InChI is InChI=1S/C31H39ClF2N2O3/c1-30(2,3)36-17-24(23-10-8-21(33)16-27(23)34)25(18-36)28(37)35-13-11-19(12-14-35)22-9-7-20(32)15-26(22)31(4,5)29(38)39-6/h7-10,15-16,19,24-25H,11-14,17-18H2,1-6H3/t24-,25?/m0/s1.
What are the key properties of methyl 2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]-2-methylpropanoate?
methyl 2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]-2-methylpropanoate has a molecular weight of 561.11 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]-2-methylpropanoate is sourced from PubChem (CID 10281175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).