tert-butyl (2S)-1-[2-fluoro-5-methyl-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylate

C27H36FNO4 — CID 138699698

IUPACtert-butyl (2S)-1-[2-fluoro-5-methyl-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylate
SMILESCc1cc(C(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)c(F)cc1OCC12CC3CC(CC1C3)C2
InChIInChI=1S/C27H36FNO4/c1-16-8-20(24(30)29-7-5-6-22(29)25(31)33-26(2,3)4)21(28)12-23(16)32-15-27-13-17-9-18(14-27)11-19(27)10-17/h8,12,17-19,22H,5-7,9-11,13-15H2,1-4H3/t17?,18?,19?,22-,27?/m0/s1
InChIKeySIVBHPIEXPVWFO-LBEMBMLNSA-N
MW457.59 g/mol
LogP5.29
Rot. Bonds5

About tert-butyl (2S)-1-[2-fluoro-5-methyl-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[2-fluoro-5-methyl-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylate (PubChem CID 138699698) has the molecular formula C27H36FNO4 and a molecular weight of 457.59 g/mol. Its IUPAC name is tert-butyl (2S)-1-[2-fluoro-5-methyl-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[2-fluoro-5-methyl-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylate
PubChem CID138699698
Molecular FormulaC27H36FNO4
Molecular Weight457.59 g/mol
Exact Mass457.26
IUPAC Nametert-butyl (2S)-1-[2-fluoro-5-methyl-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylate
SMILESCc1cc(C(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)c(F)cc1OCC12CC3CC(CC1C3)C2
InChIInChI=1S/C27H36FNO4/c1-16-8-20(24(30)29-7-5-6-22(29)25(31)33-26(2,3)4)21(28)12-23(16)32-15-27-13-17-9-18(14-27)11-19(27)10-17/h8,12,17-19,22H,5-7,9-11,13-15H2,1-4H3/t17?,18?,19?,22-,27?/m0/s1
InChIKeySIVBHPIEXPVWFO-LBEMBMLNSA-N
XLogP5.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.59
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[2-fluoro-5-methyl-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[2-fluoro-5-methyl-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylate (CID 138699698) is tert-butyl (2S)-1-[2-fluoro-5-methyl-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[2-fluoro-5-methyl-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[2-fluoro-5-methyl-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylate is Cc1cc(C(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)c(F)cc1OCC12CC3CC(CC1C3)C2.
What is the InChIKey of tert-butyl (2S)-1-[2-fluoro-5-methyl-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylate?
The InChIKey is SIVBHPIEXPVWFO-LBEMBMLNSA-N. The full InChI is InChI=1S/C27H36FNO4/c1-16-8-20(24(30)29-7-5-6-22(29)25(31)33-26(2,3)4)21(28)12-23(16)32-15-27-13-17-9-18(14-27)11-19(27)10-17/h8,12,17-19,22H,5-7,9-11,13-15H2,1-4H3/t17?,18?,19?,22-,27?/m0/s1.
What are the key properties of tert-butyl (2S)-1-[2-fluoro-5-methyl-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[2-fluoro-5-methyl-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 457.59 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[2-fluoro-5-methyl-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 138699698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).