tert-butyl (3S,4S)-1-(2-fluorophenyl)-4-(naphthalene-2-carbonylamino)-5-oxopyrrolidine-3-carboxylate

C26H25FN2O4 — CID 54075738

IUPACtert-butyl (3S,4S)-1-(2-fluorophenyl)-4-(naphthalene-2-carbonylamino)-5-oxopyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CN(c2ccccc2F)C(=O)[C@H]1NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C26H25FN2O4/c1-26(2,3)33-25(32)19-15-29(21-11-7-6-10-20(21)27)24(31)22(19)28-23(30)18-13-12-16-8-4-5-9-17(16)14-18/h4-14,19,22H,15H2,1-3H3,(H,28,30)/t19-,22-/m0/s1
InChIKeyMJNLSYLLFBISFR-UGKGYDQZSA-N
MW448.49 g/mol
LogP4.08
Rot. Bonds4

About tert-butyl (3S,4S)-1-(2-fluorophenyl)-4-(naphthalene-2-carbonylamino)-5-oxopyrrolidine-3-carboxylate

tert-butyl (3S,4S)-1-(2-fluorophenyl)-4-(naphthalene-2-carbonylamino)-5-oxopyrrolidine-3-carboxylate (PubChem CID 54075738) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is tert-butyl (3S,4S)-1-(2-fluorophenyl)-4-(naphthalene-2-carbonylamino)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-1-(2-fluorophenyl)-4-(naphthalene-2-carbonylamino)-5-oxopyrrolidine-3-carboxylate
PubChem CID54075738
Molecular FormulaC26H25FN2O4
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Nametert-butyl (3S,4S)-1-(2-fluorophenyl)-4-(naphthalene-2-carbonylamino)-5-oxopyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CN(c2ccccc2F)C(=O)[C@H]1NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C26H25FN2O4/c1-26(2,3)33-25(32)19-15-29(21-11-7-6-10-20(21)27)24(31)22(19)28-23(30)18-13-12-16-8-4-5-9-17(16)14-18/h4-14,19,22H,15H2,1-3H3,(H,28,30)/t19-,22-/m0/s1
InChIKeyMJNLSYLLFBISFR-UGKGYDQZSA-N
XLogP4.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-benzoyl-4-(naphthalene-2-carbonylamino)pyrrolidine-3-carboxylate
CID 67870616
tert-butyl (3S,4S)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylate
CID 67795325
tert-butyl N-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamate
CID 95623664
tert-butyl 2-[3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
CID 14590302
N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]naphthalene-2-carboxamide
CID 18573384
N-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]naphthalene-2-carboxamide
CID 7255471
(3R,4R)-1-benzyl-4-(naphthalene-2-carbonylamino)-5-oxopyrrolidine-3-carboxylic acid
CID 67794028
(3R,4S)-4-(naphthalene-2-carbonylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylic acid
CID 67821903
N-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]naphthalene-2-carboxamide
CID 7547797
methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075738
2-ethoxy-N-[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-3H-benzimidazole-5-carboxamide
CID 136537798
N-[2-[(2-methylpropan-2-yl)oxy]ethyl]naphthalene-2-carboxamide
CID 71329089

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-1-(2-fluorophenyl)-4-(naphthalene-2-carbonylamino)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-1-(2-fluorophenyl)-4-(naphthalene-2-carbonylamino)-5-oxopyrrolidine-3-carboxylate (CID 54075738) is tert-butyl (3S,4S)-1-(2-fluorophenyl)-4-(naphthalene-2-carbonylamino)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-1-(2-fluorophenyl)-4-(naphthalene-2-carbonylamino)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-1-(2-fluorophenyl)-4-(naphthalene-2-carbonylamino)-5-oxopyrrolidine-3-carboxylate is CC(C)(C)OC(=O)[C@H]1CN(c2ccccc2F)C(=O)[C@H]1NC(=O)c1ccc2ccccc2c1.
What is the InChIKey of tert-butyl (3S,4S)-1-(2-fluorophenyl)-4-(naphthalene-2-carbonylamino)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is MJNLSYLLFBISFR-UGKGYDQZSA-N. The full InChI is InChI=1S/C26H25FN2O4/c1-26(2,3)33-25(32)19-15-29(21-11-7-6-10-20(21)27)24(31)22(19)28-23(30)18-13-12-16-8-4-5-9-17(16)14-18/h4-14,19,22H,15H2,1-3H3,(H,28,30)/t19-,22-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-1-(2-fluorophenyl)-4-(naphthalene-2-carbonylamino)-5-oxopyrrolidine-3-carboxylate?
tert-butyl (3S,4S)-1-(2-fluorophenyl)-4-(naphthalene-2-carbonylamino)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 448.49 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-1-(2-fluorophenyl)-4-(naphthalene-2-carbonylamino)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 54075738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).