tert-butyl (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylcyclopenta-1,3-dien-1-yl)propanoate

C34H46ClF2N3O4 — CID 138660339

IUPACtert-butyl (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylcyclopenta-1,3-dien-1-yl)propanoate
SMILESCC1=CC(F)=C(C[C@@H](C(=O)OC(C)(C)C)N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3F)[C@@H](C)C2)C1
InChIInChI=1S/C34H46ClF2N3O4/c1-21-14-23(29(36)15-21)16-31(33(42)44-34(3,4)5)38-10-11-40(22(2)18-38)32(41)28-20-39(25-8-12-43-13-9-25)19-27(28)26-7-6-24(35)17-30(26)37/h6-7,15,17,22,25,27-28,31H,8-14,16,18-20H2,1-5H3/t22-,27-,28+,31-/m0/s1
InChIKeyGEQBJEXEYLZWHE-AGAMXPQUSA-N
MW634.21 g/mol
LogP5.88
Rot. Bonds7

About tert-butyl (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylcyclopenta-1,3-dien-1-yl)propanoate

tert-butyl (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylcyclopenta-1,3-dien-1-yl)propanoate (PubChem CID 138660339) has the molecular formula C34H46ClF2N3O4 and a molecular weight of 634.21 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylcyclopenta-1,3-dien-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylcyclopenta-1,3-dien-1-yl)propanoate
PubChem CID138660339
Molecular FormulaC34H46ClF2N3O4
Molecular Weight634.21 g/mol
Exact Mass633.31
IUPAC Nametert-butyl (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylcyclopenta-1,3-dien-1-yl)propanoate
SMILESCC1=CC(F)=C(C[C@@H](C(=O)OC(C)(C)C)N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3F)[C@@H](C)C2)C1
InChIInChI=1S/C34H46ClF2N3O4/c1-21-14-23(29(36)15-21)16-31(33(42)44-34(3,4)5)38-10-11-40(22(2)18-38)32(41)28-20-39(25-8-12-43-13-9-25)19-27(28)26-7-6-24(35)17-30(26)37/h6-7,15,17,22,25,27-28,31H,8-14,16,18-20H2,1-5H3/t22-,27-,28+,31-/m0/s1
InChIKeyGEQBJEXEYLZWHE-AGAMXPQUSA-N
XLogP5.88
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.21
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 138659921
(2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-difluoro-4-methylphenyl)-2-methylpropanoic acid
CID 138659786
(2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4,6-dimethylphenyl)propanoic acid;methane
CID 159168274
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
N-[1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3R)-oxolan-3-yl]pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide
CID 138628353
N-[(2S)-1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3R)-oxolan-3-yl]pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide
CID 138628350
N-[1-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide
CID 138665749
(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-[2-[[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]amino]ethylamino]-3-(2,3-dihydro-1H-inden-5-yl)propanoate
CID 126559402
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
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
2-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetic acid
CID 145242951

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylcyclopenta-1,3-dien-1-yl)propanoate?
The IUPAC name of tert-butyl (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylcyclopenta-1,3-dien-1-yl)propanoate (CID 138660339) is tert-butyl (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylcyclopenta-1,3-dien-1-yl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylcyclopenta-1,3-dien-1-yl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylcyclopenta-1,3-dien-1-yl)propanoate is CC1=CC(F)=C(C[C@@H](C(=O)OC(C)(C)C)N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3F)[C@@H](C)C2)C1.
What is the InChIKey of tert-butyl (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylcyclopenta-1,3-dien-1-yl)propanoate?
The InChIKey is GEQBJEXEYLZWHE-AGAMXPQUSA-N. The full InChI is InChI=1S/C34H46ClF2N3O4/c1-21-14-23(29(36)15-21)16-31(33(42)44-34(3,4)5)38-10-11-40(22(2)18-38)32(41)28-20-39(25-8-12-43-13-9-25)19-27(28)26-7-6-24(35)17-30(26)37/h6-7,15,17,22,25,27-28,31H,8-14,16,18-20H2,1-5H3/t22-,27-,28+,31-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylcyclopenta-1,3-dien-1-yl)propanoate?
tert-butyl (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylcyclopenta-1,3-dien-1-yl)propanoate has a molecular weight of 634.21 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylcyclopenta-1,3-dien-1-yl)propanoate is sourced from PubChem (CID 138660339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).