tert-butyl N-[4-fluoro-1-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C18H32FN3O4 — CID 166296387

IUPACtert-butyl N-[4-fluoro-1-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCF)C(=O)N1CCC[C@H]1CN1CCOCC1
InChIInChI=1S/C18H32FN3O4/c1-18(2,3)26-17(24)20-15(6-7-19)16(23)22-8-4-5-14(22)13-21-9-11-25-12-10-21/h14-15H,4-13H2,1-3H3,(H,20,24)/t14-,15?/m0/s1
InChIKeyQMOWAWYFCRMSSO-MLCCFXAWSA-N
MW373.47 g/mol
LogP1.56
Rot. Bonds6

About tert-butyl N-[4-fluoro-1-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

tert-butyl N-[4-fluoro-1-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 166296387) has the molecular formula C18H32FN3O4 and a molecular weight of 373.47 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-1-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-fluoro-1-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID166296387
Molecular FormulaC18H32FN3O4
Molecular Weight373.47 g/mol
Exact Mass373.24
IUPAC Nametert-butyl N-[4-fluoro-1-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCF)C(=O)N1CCC[C@H]1CN1CCOCC1
InChIInChI=1S/C18H32FN3O4/c1-18(2,3)26-17(24)20-15(6-7-19)16(23)22-8-4-5-14(22)13-21-9-11-25-12-10-21/h14-15H,4-13H2,1-3H3,(H,20,24)/t14-,15?/m0/s1
InChIKeyQMOWAWYFCRMSSO-MLCCFXAWSA-N
XLogP1.56
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-fluoro-1-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-fluoro-1-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 166296387) is tert-butyl N-[4-fluoro-1-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-fluoro-1-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-fluoro-1-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCF)C(=O)N1CCC[C@H]1CN1CCOCC1.
What is the InChIKey of tert-butyl N-[4-fluoro-1-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is QMOWAWYFCRMSSO-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H32FN3O4/c1-18(2,3)26-17(24)20-15(6-7-19)16(23)22-8-4-5-14(22)13-21-9-11-25-12-10-21/h14-15H,4-13H2,1-3H3,(H,20,24)/t14-,15?/m0/s1.
What are the key properties of tert-butyl N-[4-fluoro-1-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[4-fluoro-1-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 373.47 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-fluoro-1-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 166296387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).