tert-butyl 5-[3-(4-chloro-1H-pyrrol-2-yl)-3-oxopropanimidoyl]-2-methylpiperidine-1-carboxylate

C18H26ClN3O3 — CID 90924220

IUPACtert-butyl 5-[3-(4-chloro-1H-pyrrol-2-yl)-3-oxopropanimidoyl]-2-methylpiperidine-1-carboxylate
SMILES[H]/N=C(\CC(=O)c1cc(Cl)c[nH]1)C1CCC(C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26ClN3O3/c1-11-5-6-12(10-22(11)17(24)25-18(2,3)4)14(20)8-16(23)15-7-13(19)9-21-15/h7,9,11-12,20-21H,5-6,8,10H2,1-4H3/b20-14+
InChIKeyUMCBCOWXOSTIFJ-XSFVSMFZSA-N
MW367.88 g/mol
LogP4.30
Rot. Bonds4

About tert-butyl 5-[3-(4-chloro-1H-pyrrol-2-yl)-3-oxopropanimidoyl]-2-methylpiperidine-1-carboxylate

tert-butyl 5-[3-(4-chloro-1H-pyrrol-2-yl)-3-oxopropanimidoyl]-2-methylpiperidine-1-carboxylate (PubChem CID 90924220) has the molecular formula C18H26ClN3O3 and a molecular weight of 367.88 g/mol. Its IUPAC name is tert-butyl 5-[3-(4-chloro-1H-pyrrol-2-yl)-3-oxopropanimidoyl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-(4-chloro-1H-pyrrol-2-yl)-3-oxopropanimidoyl]-2-methylpiperidine-1-carboxylate
PubChem CID90924220
Molecular FormulaC18H26ClN3O3
Molecular Weight367.88 g/mol
Exact Mass367.17
IUPAC Nametert-butyl 5-[3-(4-chloro-1H-pyrrol-2-yl)-3-oxopropanimidoyl]-2-methylpiperidine-1-carboxylate
SMILES[H]/N=C(\CC(=O)c1cc(Cl)c[nH]1)C1CCC(C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26ClN3O3/c1-11-5-6-12(10-22(11)17(24)25-18(2,3)4)14(20)8-16(23)15-7-13(19)9-21-15/h7,9,11-12,20-21H,5-6,8,10H2,1-4H3/b20-14+
InChIKeyUMCBCOWXOSTIFJ-XSFVSMFZSA-N
XLogP4.30
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate
CID 59277660
tert-butyl 5-[5-(4-chloro-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidine-1-carboxylate
CID 136656618
tert-butyl (2R,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate
CID 59277644
tert-butyl (2S,5S)-5-bromo-2-methylpiperidine-1-carboxylate
CID 178196758
tert-butyl (2R)-6-hydroxy-2-methyl-5-propylazepane-1-carboxylate
CID 170031405
tert-butyl (2R)-4-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 178149080
tert-butyl 4-methyl-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 118638107
tert-butyl (2R,5S)-5-formyl-2-methylpiperidine-1-carboxylate
CID 124680509
tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 77230933
tert-butyl N-[[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55825194
tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823
tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate
CID 86683704

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-(4-chloro-1H-pyrrol-2-yl)-3-oxopropanimidoyl]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 5-[3-(4-chloro-1H-pyrrol-2-yl)-3-oxopropanimidoyl]-2-methylpiperidine-1-carboxylate (CID 90924220) is tert-butyl 5-[3-(4-chloro-1H-pyrrol-2-yl)-3-oxopropanimidoyl]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-(4-chloro-1H-pyrrol-2-yl)-3-oxopropanimidoyl]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[3-(4-chloro-1H-pyrrol-2-yl)-3-oxopropanimidoyl]-2-methylpiperidine-1-carboxylate is [H]/N=C(\CC(=O)c1cc(Cl)c[nH]1)C1CCC(C)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 5-[3-(4-chloro-1H-pyrrol-2-yl)-3-oxopropanimidoyl]-2-methylpiperidine-1-carboxylate?
The InChIKey is UMCBCOWXOSTIFJ-XSFVSMFZSA-N. The full InChI is InChI=1S/C18H26ClN3O3/c1-11-5-6-12(10-22(11)17(24)25-18(2,3)4)14(20)8-16(23)15-7-13(19)9-21-15/h7,9,11-12,20-21H,5-6,8,10H2,1-4H3/b20-14+.
What are the key properties of tert-butyl 5-[3-(4-chloro-1H-pyrrol-2-yl)-3-oxopropanimidoyl]-2-methylpiperidine-1-carboxylate?
tert-butyl 5-[3-(4-chloro-1H-pyrrol-2-yl)-3-oxopropanimidoyl]-2-methylpiperidine-1-carboxylate has a molecular weight of 367.88 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-(4-chloro-1H-pyrrol-2-yl)-3-oxopropanimidoyl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 90924220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).