tert-butyl N-[1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate

C14H26F2N4O2 — CID 75514079

IUPACtert-butyl N-[1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESC/N=C(\NCC(F)F)N1CCC(N(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H26F2N4O2/c1-14(2,3)22-13(21)19(5)10-6-7-20(9-10)12(17-4)18-8-11(15)16/h10-11H,6-9H2,1-5H3,(H,17,18)
InChIKeyBDEQIHGXIROTPL-UHFFFAOYSA-N
MW320.38 g/mol
LogP1.77
Rot. Bonds3

About tert-butyl N-[1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 75514079) has the molecular formula C14H26F2N4O2 and a molecular weight of 320.38 g/mol. Its IUPAC name is tert-butyl N-[1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID75514079
Molecular FormulaC14H26F2N4O2
Molecular Weight320.38 g/mol
Exact Mass320.20
IUPAC Nametert-butyl N-[1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESC/N=C(\NCC(F)F)N1CCC(N(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H26F2N4O2/c1-14(2,3)22-13(21)19(5)10-6-7-20(9-10)12(17-4)18-8-11(15)16/h10-11H,6-9H2,1-5H3,(H,17,18)
InChIKeyBDEQIHGXIROTPL-UHFFFAOYSA-N
XLogP1.77
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1-carbamimidoylpyrrolidin-3-yl)carbamate
CID 56698928
tert-Butyl 2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5(1H)-carboxylate
CID 86635440
tert-butyl N-[(2S)-1-[[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-pyrrolidin-1-ium-1-ylidenemethyl]amino]propan-2-yl]carbamate
CID 135014457
tert-butyl 3-[[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 75432897
tert-butyl 3-(3-fluoropropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 75469216
tert-butyl 3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 75495058
tert-butyl (8aR)-3-(3-fluoropropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 97324733
tert-butyl (8aS)-3-(3-fluoropropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 97324734
tert-butyl (8aR)-3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 97787869
tert-butyl (8aS)-3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 97787870
tert-butyl N-[(3R)-1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 97790616
tert-butyl N-[(3S)-1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 97790617

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 75514079) is tert-butyl N-[1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate is C/N=C(\NCC(F)F)N1CCC(N(C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is BDEQIHGXIROTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F2N4O2/c1-14(2,3)22-13(21)19(5)10-6-7-20(9-10)12(17-4)18-8-11(15)16/h10-11H,6-9H2,1-5H3,(H,17,18).
What are the key properties of tert-butyl N-[1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 320.38 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 75514079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).