tert-butyl N-[1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

C18H32IN5O3 — CID 111729424

IUPACtert-butyl N-[1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)N1CCC(NC(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C18H31N5O3.HI/c1-7-19-16(20-10-15-21-12(2)13(3)25-15)23-9-8-14(11-23)22-17(24)26-18(4,5)6;/h14H,7-11H2,1-6H3,(H,19,20)(H,22,24);1H
InChIKeyYMMAYLMSLNMOTP-UHFFFAOYSA-N
MW493.39 g/mol
LogP2.97
Rot. Bonds4

About tert-butyl N-[1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

tert-butyl N-[1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (PubChem CID 111729424) has the molecular formula C18H32IN5O3 and a molecular weight of 493.39 g/mol. Its IUPAC name is tert-butyl N-[1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
PubChem CID111729424
Molecular FormulaC18H32IN5O3
Molecular Weight493.39 g/mol
Exact Mass493.15
IUPAC Nametert-butyl N-[1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)N1CCC(NC(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C18H31N5O3.HI/c1-7-19-16(20-10-15-21-12(2)13(3)25-15)23-9-8-14(11-23)22-17(24)26-18(4,5)6;/h14H,7-11H2,1-6H3,(H,19,20)(H,22,24);1H
InChIKeyYMMAYLMSLNMOTP-UHFFFAOYSA-N
XLogP2.97
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730226
tert-butyl N-[1-(N-ethyl-N'-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729672
tert-butyl N-[1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111984699
ethyl 1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156342
tert-butyl N-[1-[N-ethyl-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729659
tert-butyl N-[1-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730497
tert-butyl N-[1-[N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729916
tert-butyl N-[1-[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111728964
tert-butyl N-[1-[N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730529
tert-butyl N-[1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729058
tert-butyl N-[2-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111729372
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734214

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (CID 111729424) is tert-butyl N-[1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)o1)N1CCC(NC(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl N-[1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The InChIKey is YMMAYLMSLNMOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3.HI/c1-7-19-16(20-10-15-21-12(2)13(3)25-15)23-9-8-14(11-23)22-17(24)26-18(4,5)6;/h14H,7-11H2,1-6H3,(H,19,20)(H,22,24);1H.
What are the key properties of tert-butyl N-[1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
tert-butyl N-[1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide has a molecular weight of 493.39 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 111729424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).