tert-butyl 4-[(1H-pyrrol-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C16H25N3O2 — CID 103578832

IUPACtert-butyl 4-[(1H-pyrrol-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CNCc2ccc[nH]2)CC1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-9-6-13(7-10-19)11-17-12-14-5-4-8-18-14/h4-6,8,17-18H,7,9-12H2,1-3H3
InChIKeyYOGCXAADNMLROX-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.67
Rot. Bonds4

About tert-butyl 4-[(1H-pyrrol-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[(1H-pyrrol-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 103578832) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl 4-[(1H-pyrrol-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1H-pyrrol-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID103578832
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Nametert-butyl 4-[(1H-pyrrol-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CNCc2ccc[nH]2)CC1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-9-6-13(7-10-19)11-17-12-14-5-4-8-18-14/h4-6,8,17-18H,7,9-12H2,1-3H3
InChIKeyYOGCXAADNMLROX-UHFFFAOYSA-N
XLogP2.67
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(pyridin-4-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954196
tert-butyl 4-[(furan-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954162
tert-butyl 4-[[(3-methylthiophen-2-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954167
tert-butyl 4-[(2,2-dimethoxyethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 107256860
tert-butyl 4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954192
tert-butyl 4-[(piperidin-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 107256820
tert-butyl 4-(2-sulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205631
tert-butyl 4-[(3-methoxybutan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955665
tert-butyl 4-[(E)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155935850
tert-butyl 4-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955675
tert-butyl 4-[(2-iodophenyl)sulfanylmethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162410769
tert-butyl 4-[(1-pyridin-3-ylethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104952433

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1H-pyrrol-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1H-pyrrol-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 103578832) is tert-butyl 4-[(1H-pyrrol-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1H-pyrrol-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1H-pyrrol-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(CNCc2ccc[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[(1H-pyrrol-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is YOGCXAADNMLROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-9-6-13(7-10-19)11-17-12-14-5-4-8-18-14/h4-6,8,17-18H,7,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-[(1H-pyrrol-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(1H-pyrrol-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1H-pyrrol-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 103578832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).