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

C18H26ClFN4O4 — CID 136592028

IUPACtert-butyl (3S,4R)-4-[[4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-fluoropiperidine-1-carboxylate
SMILESCON=Cc1c(C(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2F)[nH]c(C)c1Cl
InChIInChI=1S/C18H26ClFN4O4/c1-10-14(19)11(8-21-27-5)15(22-10)16(25)23-13-6-7-24(9-12(13)20)17(26)28-18(2,3)4/h8,12-13,22H,6-7,9H2,1-5H3,(H,23,25)/t12-,13+/m0/s1
InChIKeyMGLXBAKIOZAMCT-QWHCGFSZSA-N
MW416.88 g/mol
LogP3.03
Rot. Bonds4

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

tert-butyl (3S,4R)-4-[[4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-fluoropiperidine-1-carboxylate (PubChem CID 136592028) has the molecular formula C18H26ClFN4O4 and a molecular weight of 416.88 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[[4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-[[4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-fluoropiperidine-1-carboxylate
PubChem CID136592028
Molecular FormulaC18H26ClFN4O4
Molecular Weight416.88 g/mol
Exact Mass416.16
IUPAC Nametert-butyl (3S,4R)-4-[[4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-fluoropiperidine-1-carboxylate
SMILESCON=Cc1c(C(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2F)[nH]c(C)c1Cl
InChIInChI=1S/C18H26ClFN4O4/c1-10-14(19)11(8-21-27-5)15(22-10)16(25)23-13-6-7-24(9-12(13)20)17(26)28-18(2,3)4/h8,12-13,22H,6-7,9H2,1-5H3,(H,23,25)/t12-,13+/m0/s1
InChIKeyMGLXBAKIOZAMCT-QWHCGFSZSA-N
XLogP3.03
TPSA96.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[[4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-[[4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-fluoropiperidine-1-carboxylate (CID 136592028) is tert-butyl (3S,4R)-4-[[4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-[[4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-[[4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-fluoropiperidine-1-carboxylate is CON=Cc1c(C(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2F)[nH]c(C)c1Cl.
What is the InChIKey of tert-butyl (3S,4R)-4-[[4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-fluoropiperidine-1-carboxylate?
The InChIKey is MGLXBAKIOZAMCT-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H26ClFN4O4/c1-10-14(19)11(8-21-27-5)15(22-10)16(25)23-13-6-7-24(9-12(13)20)17(26)28-18(2,3)4/h8,12-13,22H,6-7,9H2,1-5H3,(H,23,25)/t12-,13+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-[[4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4R)-4-[[4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 416.88 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-[[4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 136592028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).