tert-butyl (2S,5S)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate

C23H27FN2O4 — CID 59164824

IUPACtert-butyl (2S,5S)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(N)=O)CC[C@H]1c1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C23H27FN2O4/c1-23(2,3)30-22(28)26-19(12-13-20(26)21(25)27)15-8-10-17(11-9-15)29-14-16-6-4-5-7-18(16)24/h4-11,19-20H,12-14H2,1-3H3,(H2,25,27)/t19-,20-/m0/s1
InChIKeyVUNSHVRUNXKELQ-PMACEKPBSA-N
MW414.48 g/mol
LogP4.33
Rot. Bonds5

About tert-butyl (2S,5S)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate

tert-butyl (2S,5S)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate (PubChem CID 59164824) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate
PubChem CID59164824
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Nametert-butyl (2S,5S)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(N)=O)CC[C@H]1c1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C23H27FN2O4/c1-23(2,3)30-22(28)26-19(12-13-20(26)21(25)27)15-8-10-17(11-9-15)29-14-16-6-4-5-7-18(16)24/h4-11,19-20H,12-14H2,1-3H3,(H2,25,27)/t19-,20-/m0/s1
InChIKeyVUNSHVRUNXKELQ-PMACEKPBSA-N
XLogP4.33
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate (CID 59164824) is tert-butyl (2S,5S)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](C(N)=O)CC[C@H]1c1ccc(OCc2ccccc2F)cc1.
What is the InChIKey of tert-butyl (2S,5S)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate?
The InChIKey is VUNSHVRUNXKELQ-PMACEKPBSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-23(2,3)30-22(28)26-19(12-13-20(26)21(25)27)15-8-10-17(11-9-15)29-14-16-6-4-5-7-18(16)24/h4-11,19-20H,12-14H2,1-3H3,(H2,25,27)/t19-,20-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,5S)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59164824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).