tert-butyl 4-[3-[[(2R,3R)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]-3-oxopropyl]piperazine-1-carboxylate

C23H33FN4O4 — CID 100617760

IUPACtert-butyl 4-[3-[[(2R,3R)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]-3-oxopropyl]piperazine-1-carboxylate
SMILESCN1C(=O)C[C@@H](NC(=O)CCN2CCN(C(=O)OC(C)(C)C)CC2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C23H33FN4O4/c1-23(2,3)32-22(31)28-13-11-27(12-14-28)10-9-19(29)25-18-15-20(30)26(4)21(18)16-5-7-17(24)8-6-16/h5-8,18,21H,9-15H2,1-4H3,(H,25,29)/t18-,21-/m1/s1
InChIKeyGMIIKJXLKADGCD-WIYYLYMNSA-N
MW448.54 g/mol
LogP2.16
Rot. Bonds5

About tert-butyl 4-[3-[[(2R,3R)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]-3-oxopropyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[(2R,3R)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]-3-oxopropyl]piperazine-1-carboxylate (PubChem CID 100617760) has the molecular formula C23H33FN4O4 and a molecular weight of 448.54 g/mol. Its IUPAC name is tert-butyl 4-[3-[[(2R,3R)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]-3-oxopropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[(2R,3R)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]-3-oxopropyl]piperazine-1-carboxylate
PubChem CID100617760
Molecular FormulaC23H33FN4O4
Molecular Weight448.54 g/mol
Exact Mass448.25
IUPAC Nametert-butyl 4-[3-[[(2R,3R)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]-3-oxopropyl]piperazine-1-carboxylate
SMILESCN1C(=O)C[C@@H](NC(=O)CCN2CCN(C(=O)OC(C)(C)C)CC2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C23H33FN4O4/c1-23(2,3)32-22(31)28-13-11-27(12-14-28)10-9-19(29)25-18-15-20(30)26(4)21(18)16-5-7-17(24)8-6-16/h5-8,18,21H,9-15H2,1-4H3,(H,25,29)/t18-,21-/m1/s1
InChIKeyGMIIKJXLKADGCD-WIYYLYMNSA-N
XLogP2.16
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[3-[[(2R,3R)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]-3-oxopropyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[2-[(4-fluorophenyl)sulfamoyl]ethyl]piperazine-1-carboxylate
CID 22718347
tert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate
CID 52579913
N-[(2S,3S)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]pyridine-4-carboxamide
CID 97244437
1-ethyl-N-[(2R,3R)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]pyrazole-4-carboxamide
CID 97244438
tert-butyl 4-[(2S)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926592
tert-butyl 4-[(2R)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926593
N-[(2R,3S)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 97244416
N-[(2R,3R)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 97244430
tert-butyl 4-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate
CID 54485837
tert-butyl (3R,4R)-4-(4-fluoroanilino)-3-methylpiperidine-1-carboxylate
CID 169123473
tert-butyl 4-[(R)-amino-(4-fluorophenyl)methyl]piperidine-1-carboxylate
CID 95503611

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[(2R,3R)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]-3-oxopropyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[(2R,3R)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]-3-oxopropyl]piperazine-1-carboxylate (CID 100617760) is tert-butyl 4-[3-[[(2R,3R)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]-3-oxopropyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[(2R,3R)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]-3-oxopropyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[(2R,3R)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]-3-oxopropyl]piperazine-1-carboxylate is CN1C(=O)C[C@@H](NC(=O)CCN2CCN(C(=O)OC(C)(C)C)CC2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of tert-butyl 4-[3-[[(2R,3R)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]-3-oxopropyl]piperazine-1-carboxylate?
The InChIKey is GMIIKJXLKADGCD-WIYYLYMNSA-N. The full InChI is InChI=1S/C23H33FN4O4/c1-23(2,3)32-22(31)28-13-11-27(12-14-28)10-9-19(29)25-18-15-20(30)26(4)21(18)16-5-7-17(24)8-6-16/h5-8,18,21H,9-15H2,1-4H3,(H,25,29)/t18-,21-/m1/s1.
What are the key properties of tert-butyl 4-[3-[[(2R,3R)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]-3-oxopropyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[(2R,3R)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]-3-oxopropyl]piperazine-1-carboxylate has a molecular weight of 448.54 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[(2R,3R)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]amino]-3-oxopropyl]piperazine-1-carboxylate is sourced from PubChem (CID 100617760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).