tert-butyl N-[3-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate

C20H30FN5O4S — CID 58893830

IUPACtert-butyl N-[3-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate
SMILESCN1CCc2nc(C(=O)NC(CNC(=O)OC(C)(C)C)C(=O)N3CC[C@@H](F)C3)sc2C1
InChIInChI=1S/C20H30FN5O4S/c1-20(2,3)30-19(29)22-9-14(18(28)26-8-5-12(21)10-26)23-16(27)17-24-13-6-7-25(4)11-15(13)31-17/h12,14H,5-11H2,1-4H3,(H,22,29)(H,23,27)/t12-,14?/m1/s1
InChIKeyJJZBAPXUPDBJLY-PUODRLBUSA-N
MW455.56 g/mol
LogP1.32
Rot. Bonds5

About tert-butyl N-[3-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate (PubChem CID 58893830) has the molecular formula C20H30FN5O4S and a molecular weight of 455.56 g/mol. Its IUPAC name is tert-butyl N-[3-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate
PubChem CID58893830
Molecular FormulaC20H30FN5O4S
Molecular Weight455.56 g/mol
Exact Mass455.20
IUPAC Nametert-butyl N-[3-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate
SMILESCN1CCc2nc(C(=O)NC(CNC(=O)OC(C)(C)C)C(=O)N3CC[C@@H](F)C3)sc2C1
InChIInChI=1S/C20H30FN5O4S/c1-20(2,3)30-19(29)22-9-14(18(28)26-8-5-12(21)10-26)23-16(27)17-24-13-6-7-25(4)11-15(13)31-17/h12,14H,5-11H2,1-4H3,(H,22,29)(H,23,27)/t12-,14?/m1/s1
InChIKeyJJZBAPXUPDBJLY-PUODRLBUSA-N
XLogP1.32
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

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CID 67188729
CID 67188729
CID 67190597
CID 67190597
CID 68451975
CID 68451975
CID 69483710
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CID 69483713
CID 69483713
CID 72455620
CID 72455620
CID 17842545
CID 17842545
CID 18442771
CID 18442771

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate (CID 58893830) is tert-butyl N-[3-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate is CN1CCc2nc(C(=O)NC(CNC(=O)OC(C)(C)C)C(=O)N3CC[C@@H](F)C3)sc2C1.
What is the InChIKey of tert-butyl N-[3-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate?
The InChIKey is JJZBAPXUPDBJLY-PUODRLBUSA-N. The full InChI is InChI=1S/C20H30FN5O4S/c1-20(2,3)30-19(29)22-9-14(18(28)26-8-5-12(21)10-26)23-16(27)17-24-13-6-7-25(4)11-15(13)31-17/h12,14H,5-11H2,1-4H3,(H,22,29)(H,23,27)/t12-,14?/m1/s1.
What are the key properties of tert-butyl N-[3-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate has a molecular weight of 455.56 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 58893830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).