tert-butyl (3R,4R)-4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate

C25H28FN5O4S — CID 67324471

IUPACtert-butyl (3R,4R)-4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate
SMILESCc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1F
InChIInChI=1S/C25H28FN5O4S/c1-16-28-20-14-27-23-18(10-13-30(23)36(33,34)17-8-6-5-7-9-17)22(20)31(16)21-11-12-29(15-19(21)26)24(32)35-25(2,3)4/h5-10,13-14,19,21H,11-12,15H2,1-4H3/t19-,21-/m1/s1
InChIKeyDJZPYGNRDWKKGD-TZIWHRDSSA-N
MW513.60 g/mol
LogP4.45
Rot. Bonds3

About tert-butyl (3R,4R)-4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate

tert-butyl (3R,4R)-4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate (PubChem CID 67324471) has the molecular formula C25H28FN5O4S and a molecular weight of 513.60 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate
PubChem CID67324471
Molecular FormulaC25H28FN5O4S
Molecular Weight513.60 g/mol
Exact Mass513.18
IUPAC Nametert-butyl (3R,4R)-4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate
SMILESCc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1F
InChIInChI=1S/C25H28FN5O4S/c1-16-28-20-14-27-23-18(10-13-30(23)36(33,34)17-8-6-5-7-9-17)22(20)31(16)21-11-12-29(15-19(21)26)24(32)35-25(2,3)4/h5-10,13-14,19,21H,11-12,15H2,1-4H3/t19-,21-/m1/s1
InChIKeyDJZPYGNRDWKKGD-TZIWHRDSSA-N
XLogP4.45
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3R,4R)-4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate (CID 67324471) is tert-butyl (3R,4R)-4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate is Cc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1F.
What is the InChIKey of tert-butyl (3R,4R)-4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is DJZPYGNRDWKKGD-TZIWHRDSSA-N. The full InChI is InChI=1S/C25H28FN5O4S/c1-16-28-20-14-27-23-18(10-13-30(23)36(33,34)17-8-6-5-7-9-17)22(20)31(16)21-11-12-29(15-19(21)26)24(32)35-25(2,3)4/h5-10,13-14,19,21H,11-12,15H2,1-4H3/t19-,21-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3R,4R)-4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 513.60 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 67324471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).