tert-butyl N-[(2S)-1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-4-methylpentan-2-yl]carbamate

C18H34N3O2+ — CID 12041646

IUPACtert-butyl N-[(2S)-1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-4-methylpentan-2-yl]carbamate
SMILESCC(C)C[C@@H](CN1CCC[N+]2=C1CCC2)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H33N3O2/c1-14(2)12-15(19-17(22)23-18(3,4)5)13-21-11-7-10-20-9-6-8-16(20)21/h14-15H,6-13H2,1-5H3/p+1/t15-/m0/s1
InChIKeyBOMWXBONAYFQPL-HNNXBMFYSA-O
MW324.49 g/mol
LogP2.84
Rot. Bonds5

About tert-butyl N-[(2S)-1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-4-methylpentan-2-yl]carbamate

tert-butyl N-[(2S)-1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-4-methylpentan-2-yl]carbamate (PubChem CID 12041646) has the molecular formula C18H34N3O2+ and a molecular weight of 324.49 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-4-methylpentan-2-yl]carbamate
PubChem CID12041646
Molecular FormulaC18H34N3O2+
Molecular Weight324.49 g/mol
Exact Mass324.26
IUPAC Nametert-butyl N-[(2S)-1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-4-methylpentan-2-yl]carbamate
SMILESCC(C)C[C@@H](CN1CCC[N+]2=C1CCC2)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H33N3O2/c1-14(2)12-15(19-17(22)23-18(3,4)5)13-21-11-7-10-20-9-6-8-16(20)21/h14-15H,6-13H2,1-5H3/p+1/t15-/m0/s1
InChIKeyBOMWXBONAYFQPL-HNNXBMFYSA-O
XLogP2.84
TPSA44.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[[(2S)-1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-4-methylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 12180579
tert-butyl 3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 66786184
tert-butyl (3R)-3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 66786185
tert-butyl 2-[1-(2-propan-2-yl-4,5-dihydro-1H-imidazol-5-yl)propan-2-yl]-4,5-dihydroimidazole-1-carboxylate
CID 164099056
tert-butyl 6-(4-methylpentan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397915
tert-butyl 6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397999
tert-butyl 6-(6-methylheptan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398030
tert-butyl 6-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398057
tert-butyl 6-[2-[cyclopentyl(methyl)amino]ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398153
tert-butyl 6-(5-methylhexan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398170
tert-butyl 6-(1-cyclopentylethylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398179
tert-butyl 6-(4-methylhexan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398226

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-4-methylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-4-methylpentan-2-yl]carbamate (CID 12041646) is tert-butyl N-[(2S)-1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-4-methylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-4-methylpentan-2-yl]carbamate is CC(C)C[C@@H](CN1CCC[N+]2=C1CCC2)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-4-methylpentan-2-yl]carbamate?
The InChIKey is BOMWXBONAYFQPL-HNNXBMFYSA-O. The full InChI is InChI=1S/C18H33N3O2/c1-14(2)12-15(19-17(22)23-18(3,4)5)13-21-11-7-10-20-9-6-8-16(20)21/h14-15H,6-13H2,1-5H3/p+1/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-4-methylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-4-methylpentan-2-yl]carbamate has a molecular weight of 324.49 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 12041646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).