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

C30H37ClF2N2O3 — CID 69363870

IUPACmethyl 2-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propanoate
SMILESCOC(=O)C(C)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C30H37ClF2N2O3/c1-18(29(37)38-5)24-14-20(31)6-8-22(24)19-10-12-34(13-11-19)28(36)26-17-35(30(2,3)4)16-25(26)23-9-7-21(32)15-27(23)33/h6-9,14-15,18-19,25-26H,10-13,16-17H2,1-5H3/t18?,25-,26+/m0/s1
InChIKeyXDVJVUMEUDGHKT-XINCGQIGSA-N
MW547.09 g/mol
LogP6.11
Rot. Bonds5

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

methyl 2-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propanoate (PubChem CID 69363870) has the molecular formula C30H37ClF2N2O3 and a molecular weight of 547.09 g/mol. Its IUPAC name is methyl 2-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propanoate
PubChem CID69363870
Molecular FormulaC30H37ClF2N2O3
Molecular Weight547.09 g/mol
Exact Mass546.25
IUPAC Namemethyl 2-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propanoate
SMILESCOC(=O)C(C)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C30H37ClF2N2O3/c1-18(29(37)38-5)24-14-20(31)6-8-22(24)19-10-12-34(13-11-19)28(36)26-17-35(30(2,3)4)16-25(26)23-9-7-21(32)15-27(23)33/h6-9,14-15,18-19,25-26H,10-13,16-17H2,1-5H3/t18?,25-,26+/m0/s1
InChIKeyXDVJVUMEUDGHKT-XINCGQIGSA-N
XLogP6.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.09
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propan-1-one
CID 10188200
N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide
CID 10304348
N-[(1S)-1-[2-[1-[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]ethyl]acetamide
CID 59120395
[4-[2-(aminomethyl)-4,5-dimethylphenyl]piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone
CID 142992963
N-[(1R)-1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-fluoro-5-methylphenyl]propyl]acetamide
CID 59671864
N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluoro-4-methylphenyl]propyl]acetamide
CID 59671827
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
N-[1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-chloro-5-methylphenyl]propyl]acetamide
CID 71121988
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(4-chloro-3-methylphenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone
CID 70685575
N-[1-[2-[1-[(3S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl]ethyl]acetamide
CID 142165850
N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-4-methylphenyl]ethyl]-N-propan-2-ylacetamide
CID 10008775
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propanoate?
The IUPAC name of methyl 2-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propanoate (CID 69363870) is methyl 2-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propanoate.
What is the SMILES notation for methyl 2-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propanoate?
The canonical SMILES for methyl 2-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propanoate is COC(=O)C(C)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.
What is the InChIKey of methyl 2-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propanoate?
The InChIKey is XDVJVUMEUDGHKT-XINCGQIGSA-N. The full InChI is InChI=1S/C30H37ClF2N2O3/c1-18(29(37)38-5)24-14-20(31)6-8-22(24)19-10-12-34(13-11-19)28(36)26-17-35(30(2,3)4)16-25(26)23-9-7-21(32)15-27(23)33/h6-9,14-15,18-19,25-26H,10-13,16-17H2,1-5H3/t18?,25-,26+/m0/s1.
What are the key properties of methyl 2-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propanoate?
methyl 2-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propanoate has a molecular weight of 547.09 g/mol, XLogP of 6.11, 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-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propanoate is sourced from PubChem (CID 69363870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).