tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C19H26FN3O5 — CID 66822386

IUPACtert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1F)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C19H26FN3O5/c1-19(2,3)28-18(27)22-14(9-11-6-7-12(24)10-13(11)20)17(26)23-8-4-5-15(23)16(21)25/h6-7,10,14-15,24H,4-5,8-9H2,1-3H3,(H2,21,25)(H,22,27)/t14-,15-/m0/s1
InChIKeyRKFFLDOCRDSPFW-GJZGRUSLSA-N
MW395.43 g/mol
LogP1.44
Rot. Bonds5

About tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 66822386) has the molecular formula C19H26FN3O5 and a molecular weight of 395.43 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID66822386
Molecular FormulaC19H26FN3O5
Molecular Weight395.43 g/mol
Exact Mass395.19
IUPAC Nametert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1F)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C19H26FN3O5/c1-19(2,3)28-18(27)22-14(9-11-6-7-12(24)10-13(11)20)17(26)23-8-4-5-15(23)16(21)25/h6-7,10,14-15,24H,4-5,8-9H2,1-3H3,(H2,21,25)(H,22,27)/t14-,15-/m0/s1
InChIKeyRKFFLDOCRDSPFW-GJZGRUSLSA-N
XLogP1.44
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 66822386) is tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1F)C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is RKFFLDOCRDSPFW-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H26FN3O5/c1-19(2,3)28-18(27)22-14(9-11-6-7-12(24)10-13(11)20)17(26)23-8-4-5-15(23)16(21)25/h6-7,10,14-15,24H,4-5,8-9H2,1-3H3,(H2,21,25)(H,22,27)/t14-,15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 395.43 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 66822386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).