tert-butyl (3R,4R)-4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate

C29H36FN7O5S — CID 146011745

IUPACtert-butyl (3R,4R)-4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@](CC#N)(N2N/C(=N\c3ccc4c(c3)CN(C(C)(C)C)S4(=O)=O)C3C(=O)N=CC=C32)[C@H](F)C1
InChIInChI=1S/C29H36FN7O5S/c1-27(2,3)36-16-18-15-19(7-8-21(18)43(36,40)41)33-24-23-20(9-13-32-25(23)38)37(34-24)29(10-12-31)11-14-35(17-22(29)30)26(39)42-28(4,5)6/h7-9,13,15,22-23H,10-11,14,16-17H2,1-6H3,(H,33,34)/t22-,23?,29+/m1/s1
InChIKeyKMMQQYPJOFYVCQ-QEPAUWRBSA-N
MW613.72 g/mol
LogP3.58
Rot. Bonds3

About tert-butyl (3R,4R)-4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate

tert-butyl (3R,4R)-4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate (PubChem CID 146011745) has the molecular formula C29H36FN7O5S and a molecular weight of 613.72 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate
PubChem CID146011745
Molecular FormulaC29H36FN7O5S
Molecular Weight613.72 g/mol
Exact Mass613.25
IUPAC Nametert-butyl (3R,4R)-4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@](CC#N)(N2N/C(=N\c3ccc4c(c3)CN(C(C)(C)C)S4(=O)=O)C3C(=O)N=CC=C32)[C@H](F)C1
InChIInChI=1S/C29H36FN7O5S/c1-27(2,3)36-16-18-15-19(7-8-21(18)43(36,40)41)33-24-23-20(9-13-32-25(23)38)37(34-24)29(10-12-31)11-14-35(17-22(29)30)26(39)42-28(4,5)6/h7-9,13,15,22-23H,10-11,14,16-17H2,1-6H3,(H,33,34)/t22-,23?,29+/m1/s1
InChIKeyKMMQQYPJOFYVCQ-QEPAUWRBSA-N
XLogP3.58
TPSA147.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.72
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl (3R,4R)-4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate (CID 146011745) is tert-butyl (3R,4R)-4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@](CC#N)(N2N/C(=N\c3ccc4c(c3)CN(C(C)(C)C)S4(=O)=O)C3C(=O)N=CC=C32)[C@H](F)C1.
What is the InChIKey of tert-butyl (3R,4R)-4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate?
The InChIKey is KMMQQYPJOFYVCQ-QEPAUWRBSA-N. The full InChI is InChI=1S/C29H36FN7O5S/c1-27(2,3)36-16-18-15-19(7-8-21(18)43(36,40)41)33-24-23-20(9-13-32-25(23)38)37(34-24)29(10-12-31)11-14-35(17-22(29)30)26(39)42-28(4,5)6/h7-9,13,15,22-23H,10-11,14,16-17H2,1-6H3,(H,33,34)/t22-,23?,29+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate?
tert-butyl (3R,4R)-4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate has a molecular weight of 613.72 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 146011745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).