tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]carbamate

C26H31FN6O3 — CID 69373356

IUPACtert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]carbamate
SMILESC[C@@H](c1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C26H31FN6O3/c1-16(22(28-25(35)36-26(2,3)4)24(34)33-13-12-21(27)15-33)17-8-10-18(11-9-17)19-6-5-7-20(14-19)23-29-31-32-30-23/h5-11,14,16,21-22H,12-13,15H2,1-4H3,(H,28,35)(H,29,30,31,32)/t16-,21-,22-/m0/s1
InChIKeyVEBUXCQWFBFBFE-SSKFGXFMSA-N
MW494.57 g/mol
LogP4.10
Rot. Bonds6

About tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]carbamate

tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]carbamate (PubChem CID 69373356) has the molecular formula C26H31FN6O3 and a molecular weight of 494.57 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]carbamate
PubChem CID69373356
Molecular FormulaC26H31FN6O3
Molecular Weight494.57 g/mol
Exact Mass494.24
IUPAC Nametert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]carbamate
SMILESC[C@@H](c1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C26H31FN6O3/c1-16(22(28-25(35)36-26(2,3)4)24(34)33-13-12-21(27)15-33)17-8-10-18(11-9-17)19-6-5-7-20(14-19)23-29-31-32-30-23/h5-11,14,16,21-22H,12-13,15H2,1-4H3,(H,28,35)(H,29,30,31,32)/t16-,21-,22-/m0/s1
InChIKeyVEBUXCQWFBFBFE-SSKFGXFMSA-N
XLogP4.10
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]carbamate (CID 69373356) is tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]carbamate is C[C@@H](c1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]carbamate?
The InChIKey is VEBUXCQWFBFBFE-SSKFGXFMSA-N. The full InChI is InChI=1S/C26H31FN6O3/c1-16(22(28-25(35)36-26(2,3)4)24(34)33-13-12-21(27)15-33)17-8-10-18(11-9-17)19-6-5-7-20(14-19)23-29-31-32-30-23/h5-11,14,16,21-22H,12-13,15H2,1-4H3,(H,28,35)(H,29,30,31,32)/t16-,21-,22-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]carbamate has a molecular weight of 494.57 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]carbamate is sourced from PubChem (CID 69373356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).