tert-butyl (3S,4R)-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate

C15H20Cl2FN3O3 — CID 154077993

IUPACtert-butyl (3S,4R)-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2cc(Cl)c(Cl)[nH]2)[C@@H](F)C1
InChIInChI=1S/C15H20Cl2FN3O3/c1-15(2,3)24-14(23)21-5-4-10(9(18)7-21)20-13(22)11-6-8(16)12(17)19-11/h6,9-10,19H,4-5,7H2,1-3H3,(H,20,22)/t9-,10+/m0/s1
InChIKeyTZOCJQDFNDKRAA-VHSXEESVSA-N
MW380.25 g/mol
LogP3.40
Rot. Bonds2

About tert-butyl (3S,4R)-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate

tert-butyl (3S,4R)-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate (PubChem CID 154077993) has the molecular formula C15H20Cl2FN3O3 and a molecular weight of 380.25 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
PubChem CID154077993
Molecular FormulaC15H20Cl2FN3O3
Molecular Weight380.25 g/mol
Exact Mass379.09
IUPAC Nametert-butyl (3S,4R)-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2cc(Cl)c(Cl)[nH]2)[C@@H](F)C1
InChIInChI=1S/C15H20Cl2FN3O3/c1-15(2,3)24-14(23)21-5-4-10(9(18)7-21)20-13(22)11-6-8(16)12(17)19-11/h6,9-10,19H,4-5,7H2,1-3H3,(H,20,22)/t9-,10+/m0/s1
InChIKeyTZOCJQDFNDKRAA-VHSXEESVSA-N
XLogP3.40
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate (CID 154077993) is tert-butyl (3S,4R)-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2cc(Cl)c(Cl)[nH]2)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S,4R)-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate?
The InChIKey is TZOCJQDFNDKRAA-VHSXEESVSA-N. The full InChI is InChI=1S/C15H20Cl2FN3O3/c1-15(2,3)24-14(23)21-5-4-10(9(18)7-21)20-13(22)11-6-8(16)12(17)19-11/h6,9-10,19H,4-5,7H2,1-3H3,(H,20,22)/t9-,10+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4R)-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 380.25 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 154077993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).