tert-butyl N-[1-[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate

C21H32N4O2 — CID 111730451

IUPACtert-butyl N-[1-[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCC/N=C(/NC1CC1c1ccccc1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H32N4O2/c1-5-22-19(24-18-13-17(18)15-9-7-6-8-10-15)25-12-11-16(14-25)23-20(26)27-21(2,3)4/h6-10,16-18H,5,11-14H2,1-4H3,(H,22,24)(H,23,26)
InChIKeyVKNIWZMRDIYIOD-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.11
Rot. Bonds4

About tert-butyl N-[1-[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111730451) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is tert-butyl N-[1-[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111730451
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Nametert-butyl N-[1-[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCC/N=C(/NC1CC1c1ccccc1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H32N4O2/c1-5-22-19(24-18-13-17(18)15-9-7-6-8-10-15)25-12-11-16(14-25)23-20(26)27-21(2,3)4/h6-10,16-18H,5,11-14H2,1-4H3,(H,22,24)(H,23,26)
InChIKeyVKNIWZMRDIYIOD-UHFFFAOYSA-N
XLogP3.11
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.11
H-Bond Donors ≤ 52
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-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362
N'-ethyl-N-(2-phenylcyclopropyl)pyrrolidine-1-carboximidamide
CID 110956792
tert-butyl N-[1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729721
tert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730010
tert-butyl N-[1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamate
CID 110874414
tert-butyl N-[2-[[ethylamino-[(2-phenylcyclopropyl)amino]methylidene]amino]ethyl]carbamate
CID 111884785
tert-butyl N-[1-[N-ethyl-N'-(2-methoxy-2-phenylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729335
tert-butyl N-[4-[[(2-phenylcyclopropyl)amino]methyl]cyclohexyl]carbamate
CID 77144961
tert-butyl N-[1-[N-(2-anilino-2-oxoethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730063
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
tert-butyl N-[1-[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730646

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111730451) is tert-butyl N-[1-[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate is CC/N=C(/NC1CC1c1ccccc1)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is VKNIWZMRDIYIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-5-22-19(24-18-13-17(18)15-9-7-6-8-10-15)25-12-11-16(14-25)23-20(26)27-21(2,3)4/h6-10,16-18H,5,11-14H2,1-4H3,(H,22,24)(H,23,26).
What are the key properties of tert-butyl N-[1-[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 372.51 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111730451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).