(2S)-2-tert-butyl-2-[[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl]methyl]azetidine-1-carboxylic acid

C27H36FN5O2 — CID 67002042

IUPAC(2S)-2-tert-butyl-2-[[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl]methyl]azetidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(CN2CCC3CN(Cc4ccc(F)cc4)CCN3c3ncccc32)CCN1C(=O)O
InChIInChI=1S/C27H36FN5O2/c1-26(2,3)27(11-14-33(27)25(34)35)19-31-13-10-22-18-30(17-20-6-8-21(28)9-7-20)15-16-32(22)24-23(31)5-4-12-29-24/h4-9,12,22H,10-11,13-19H2,1-3H3,(H,34,35)/t22?,27-/m1/s1
InChIKeyRUDOJUBGGBHFOT-RZIURPKCSA-N
MW481.62 g/mol
LogP4.29
Rot. Bonds4

About (2S)-2-tert-butyl-2-[[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl]methyl]azetidine-1-carboxylic acid

(2S)-2-tert-butyl-2-[[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl]methyl]azetidine-1-carboxylic acid (PubChem CID 67002042) has the molecular formula C27H36FN5O2 and a molecular weight of 481.62 g/mol. Its IUPAC name is (2S)-2-tert-butyl-2-[[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl]methyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-2-[[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl]methyl]azetidine-1-carboxylic acid
PubChem CID67002042
Molecular FormulaC27H36FN5O2
Molecular Weight481.62 g/mol
Exact Mass481.29
IUPAC Name(2S)-2-tert-butyl-2-[[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl]methyl]azetidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(CN2CCC3CN(Cc4ccc(F)cc4)CCN3c3ncccc32)CCN1C(=O)O
InChIInChI=1S/C27H36FN5O2/c1-26(2,3)27(11-14-33(27)25(34)35)19-31-13-10-22-18-30(17-20-6-8-21(28)9-7-20)15-16-32(22)24-23(31)5-4-12-29-24/h4-9,12,22H,10-11,13-19H2,1-3H3,(H,34,35)/t22?,27-/m1/s1
InChIKeyRUDOJUBGGBHFOT-RZIURPKCSA-N
XLogP4.29
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-tert-butyl-2-[[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl]methyl]azetidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-2-[[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl]methyl]azetidine-1-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-2-[[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl]methyl]azetidine-1-carboxylic acid (CID 67002042) is (2S)-2-tert-butyl-2-[[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl]methyl]azetidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-2-[[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl]methyl]azetidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-2-[[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl]methyl]azetidine-1-carboxylic acid is CC(C)(C)[C@]1(CN2CCC3CN(Cc4ccc(F)cc4)CCN3c3ncccc32)CCN1C(=O)O.
What is the InChIKey of (2S)-2-tert-butyl-2-[[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl]methyl]azetidine-1-carboxylic acid?
The InChIKey is RUDOJUBGGBHFOT-RZIURPKCSA-N. The full InChI is InChI=1S/C27H36FN5O2/c1-26(2,3)27(11-14-33(27)25(34)35)19-31-13-10-22-18-30(17-20-6-8-21(28)9-7-20)15-16-32(22)24-23(31)5-4-12-29-24/h4-9,12,22H,10-11,13-19H2,1-3H3,(H,34,35)/t22?,27-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-2-[[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl]methyl]azetidine-1-carboxylic acid?
(2S)-2-tert-butyl-2-[[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl]methyl]azetidine-1-carboxylic acid has a molecular weight of 481.62 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-2-[[13-[(4-fluorophenyl)methyl]-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl]methyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 67002042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).