methyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-fluoro-2,6-dimethylphenyl)propanoate

C32H42ClF2N3O3 — CID 138659864

IUPACmethyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-fluoro-2,6-dimethylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1c(C)cc(F)cc1C)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cc2F)[C@@H](C)C1
InChIInChI=1S/C32H42ClF2N3O3/c1-19-12-23(34)13-20(2)25(19)15-29(31(40)41-7)36-10-11-38(21(3)16-36)30(39)27-18-37(32(4,5)6)17-26(27)24-9-8-22(33)14-28(24)35/h8-9,12-14,21,26-27,29H,10-11,15-18H2,1-7H3/t21-,26-,27+,29-/m0/s1
InChIKeyKBWKMGZFIHYZPL-ZKUUNIAOSA-N
MW590.16 g/mol
LogP5.37
Rot. Bonds6

About methyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-fluoro-2,6-dimethylphenyl)propanoate

methyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-fluoro-2,6-dimethylphenyl)propanoate (PubChem CID 138659864) has the molecular formula C32H42ClF2N3O3 and a molecular weight of 590.16 g/mol. Its IUPAC name is methyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-fluoro-2,6-dimethylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-fluoro-2,6-dimethylphenyl)propanoate
PubChem CID138659864
Molecular FormulaC32H42ClF2N3O3
Molecular Weight590.16 g/mol
Exact Mass589.29
IUPAC Namemethyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-fluoro-2,6-dimethylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1c(C)cc(F)cc1C)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cc2F)[C@@H](C)C1
InChIInChI=1S/C32H42ClF2N3O3/c1-19-12-23(34)13-20(2)25(19)15-29(31(40)41-7)36-10-11-38(21(3)16-36)30(39)27-18-37(32(4,5)6)17-26(27)24-9-8-22(33)14-28(24)35/h8-9,12-14,21,26-27,29H,10-11,15-18H2,1-7H3/t21-,26-,27+,29-/m0/s1
InChIKeyKBWKMGZFIHYZPL-ZKUUNIAOSA-N
XLogP5.37
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.16
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-fluoro-2,6-dimethylphenyl)propanoate with MolForge

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Related Compounds

2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4,6-trimethylphenyl)propanoic acid
CID 134583845
(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,6-difluoro-4-methylphenyl)propanoic acid
CID 138659797
tert-butyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate
CID 138659741
(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 138660066
(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid;dihydrochloride
CID 134583913
tert-butyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-difluoro-4-methylphenyl)-2-methylpropanoate
CID 138659855
methyl (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)propanoate
CID 138659933
4-[(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-oxobutyl]benzonitrile
CID 148859125
methyl (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 145242883
N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]acetamide
CID 138743179
tert-butyl N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
CID 138742363
(3R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 175476106

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-fluoro-2,6-dimethylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-fluoro-2,6-dimethylphenyl)propanoate (CID 138659864) is methyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-fluoro-2,6-dimethylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-fluoro-2,6-dimethylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-fluoro-2,6-dimethylphenyl)propanoate is COC(=O)[C@H](Cc1c(C)cc(F)cc1C)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cc2F)[C@@H](C)C1.
What is the InChIKey of methyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-fluoro-2,6-dimethylphenyl)propanoate?
The InChIKey is KBWKMGZFIHYZPL-ZKUUNIAOSA-N. The full InChI is InChI=1S/C32H42ClF2N3O3/c1-19-12-23(34)13-20(2)25(19)15-29(31(40)41-7)36-10-11-38(21(3)16-36)30(39)27-18-37(32(4,5)6)17-26(27)24-9-8-22(33)14-28(24)35/h8-9,12-14,21,26-27,29H,10-11,15-18H2,1-7H3/t21-,26-,27+,29-/m0/s1.
What are the key properties of methyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-fluoro-2,6-dimethylphenyl)propanoate?
methyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-fluoro-2,6-dimethylphenyl)propanoate has a molecular weight of 590.16 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-fluoro-2,6-dimethylphenyl)propanoate is sourced from PubChem (CID 138659864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).