tert-butyl N-[(2S)-1-[(2S,4S)-2-(butylcarbamoyl)-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C18H32FN3O4 — CID 11566950

IUPACtert-butyl N-[(2S)-1-[(2S,4S)-2-(butylcarbamoyl)-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCCCCNC(=O)[C@@H]1C[C@H](F)CN1C(=O)[C@H](CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H32FN3O4/c1-6-8-9-20-15(23)14-10-12(19)11-22(14)16(24)13(7-2)21-17(25)26-18(3,4)5/h12-14H,6-11H2,1-5H3,(H,20,23)(H,21,25)/t12-,13-,14-/m0/s1
InChIKeyWYKOGTLVGNMPIL-IHRRRGAJSA-N
MW373.47 g/mol
LogP2.14
Rot. Bonds7

About tert-butyl N-[(2S)-1-[(2S,4S)-2-(butylcarbamoyl)-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4S)-2-(butylcarbamoyl)-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 11566950) has the molecular formula C18H32FN3O4 and a molecular weight of 373.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4S)-2-(butylcarbamoyl)-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S,4S)-2-(butylcarbamoyl)-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID11566950
Molecular FormulaC18H32FN3O4
Molecular Weight373.47 g/mol
Exact Mass373.24
IUPAC Nametert-butyl N-[(2S)-1-[(2S,4S)-2-(butylcarbamoyl)-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCCCCNC(=O)[C@@H]1C[C@H](F)CN1C(=O)[C@H](CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H32FN3O4/c1-6-8-9-20-15(23)14-10-12(19)11-22(14)16(24)13(7-2)21-17(25)26-18(3,4)5/h12-14H,6-11H2,1-5H3,(H,20,23)(H,21,25)/t12-,13-,14-/m0/s1
InChIKeyWYKOGTLVGNMPIL-IHRRRGAJSA-N
XLogP2.14
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4S)-2-(butylcarbamoyl)-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4S)-2-(butylcarbamoyl)-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 11566950) is tert-butyl N-[(2S)-1-[(2S,4S)-2-(butylcarbamoyl)-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4S)-2-(butylcarbamoyl)-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4S)-2-(butylcarbamoyl)-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CCCCNC(=O)[C@@H]1C[C@H](F)CN1C(=O)[C@H](CC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4S)-2-(butylcarbamoyl)-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is WYKOGTLVGNMPIL-IHRRRGAJSA-N. The full InChI is InChI=1S/C18H32FN3O4/c1-6-8-9-20-15(23)14-10-12(19)11-22(14)16(24)13(7-2)21-17(25)26-18(3,4)5/h12-14H,6-11H2,1-5H3,(H,20,23)(H,21,25)/t12-,13-,14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S,4S)-2-(butylcarbamoyl)-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S,4S)-2-(butylcarbamoyl)-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 373.47 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S,4S)-2-(butylcarbamoyl)-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11566950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).