tert-butyl 3-[(1-propylpyrrol-2-yl)methylamino]piperidine-1-carboxylate

C18H31N3O2 — CID 107241480

IUPACtert-butyl 3-[(1-propylpyrrol-2-yl)methylamino]piperidine-1-carboxylate
SMILESCCCn1cccc1CNC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H31N3O2/c1-5-10-20-11-7-9-16(20)13-19-15-8-6-12-21(14-15)17(22)23-18(2,3)4/h7,9,11,15,19H,5-6,8,10,12-14H2,1-4H3
InChIKeyIVKOXOXUFJDYBL-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.39
Rot. Bonds5

About tert-butyl 3-[(1-propylpyrrol-2-yl)methylamino]piperidine-1-carboxylate

tert-butyl 3-[(1-propylpyrrol-2-yl)methylamino]piperidine-1-carboxylate (PubChem CID 107241480) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is tert-butyl 3-[(1-propylpyrrol-2-yl)methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1-propylpyrrol-2-yl)methylamino]piperidine-1-carboxylate
PubChem CID107241480
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Nametert-butyl 3-[(1-propylpyrrol-2-yl)methylamino]piperidine-1-carboxylate
SMILESCCCn1cccc1CNC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H31N3O2/c1-5-10-20-11-7-9-16(20)13-19-15-8-6-12-21(14-15)17(22)23-18(2,3)4/h7,9,11,15,19H,5-6,8,10,12-14H2,1-4H3
InChIKeyIVKOXOXUFJDYBL-UHFFFAOYSA-N
XLogP3.39
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-(1H-pyrrol-3-ylmethylamino)piperidine-1-carboxylate
CID 75434853
tert-butyl 3-[(6-bromo-3-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630851
tert-butyl 3-[(3-methyltriazol-4-yl)methylamino]azepane-1-carboxylate
CID 103739353
tert-butyl 3-[(4-formamidophenyl)methylamino]piperidine-1-carboxylate
CID 168653640
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
CID 53256485
tert-butyl 3-[(4-azidophenyl)methylamino]piperidine-1-carboxylate
CID 169325405
tert-butyl 3-[(2,4-dichlorophenyl)methylamino]piperidine-1-carboxylate
CID 107241465
tert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate
CID 107241473
tert-butyl 3-[[4-(carbamothioylamino)phenyl]methylamino]piperidine-1-carboxylate
CID 169357708
tert-butyl (3R)-3-(2-methylpropylamino)piperidine-1-carboxylate
CID 53256504
tert-butyl 3-[(5-bromo-1-methylpyrazol-4-yl)methylamino]piperidine-1-carboxylate
CID 138621940
tert-butyl (3R)-3-(3-phenylpropylamino)piperidine-1-carboxylate
CID 175261637

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1-propylpyrrol-2-yl)methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1-propylpyrrol-2-yl)methylamino]piperidine-1-carboxylate (CID 107241480) is tert-butyl 3-[(1-propylpyrrol-2-yl)methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1-propylpyrrol-2-yl)methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1-propylpyrrol-2-yl)methylamino]piperidine-1-carboxylate is CCCn1cccc1CNC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(1-propylpyrrol-2-yl)methylamino]piperidine-1-carboxylate?
The InChIKey is IVKOXOXUFJDYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-5-10-20-11-7-9-16(20)13-19-15-8-6-12-21(14-15)17(22)23-18(2,3)4/h7,9,11,15,19H,5-6,8,10,12-14H2,1-4H3.
What are the key properties of tert-butyl 3-[(1-propylpyrrol-2-yl)methylamino]piperidine-1-carboxylate?
tert-butyl 3-[(1-propylpyrrol-2-yl)methylamino]piperidine-1-carboxylate has a molecular weight of 321.47 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1-propylpyrrol-2-yl)methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 107241480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).