tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]pyrrolidine-1-carboxylate

C17H31N5O3 — CID 111908659

IUPACtert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]pyrrolidine-1-carboxylate
SMILESC=CCN/C(=N\CC(=O)N(C)C)NC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H31N5O3/c1-7-9-18-15(19-11-14(23)21(5)6)20-13-8-10-22(12-13)16(24)25-17(2,3)4/h7,13H,1,8-12H2,2-6H3,(H2,18,19,20)
InChIKeyJYCMQDLJBVYJQO-UHFFFAOYSA-N
MW353.47 g/mol
LogP0.81
Rot. Bonds5

About tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 111908659) has the molecular formula C17H31N5O3 and a molecular weight of 353.47 g/mol. Its IUPAC name is tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]pyrrolidine-1-carboxylate
PubChem CID111908659
Molecular FormulaC17H31N5O3
Molecular Weight353.47 g/mol
Exact Mass353.24
IUPAC Nametert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]pyrrolidine-1-carboxylate
SMILESC=CCN/C(=N\CC(=O)N(C)C)NC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H31N5O3/c1-7-9-18-15(19-11-14(23)21(5)6)20-13-8-10-22(12-13)16(24)25-17(2,3)4/h7,13H,1,8-12H2,2-6H3,(H2,18,19,20)
InChIKeyJYCMQDLJBVYJQO-UHFFFAOYSA-N
XLogP0.81
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110039766
tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate;hydroiodide
CID 110048974
tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate;hydroiodide
CID 110040072
2-[[(cyclopentylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110991975
2-[[(cyclopentylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110991974
tert-butyl 3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]azetidine-1-carboxylate;hydroiodide
CID 109466629
2-[[[(1-cyclopentylpiperidin-4-yl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039422
N,N-dimethyl-2-[[[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 110040913
tert-butyl N-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111731025
tert-butyl (3S)-3-(dimethylcarbamoylamino)pyrrolidine-1-carboxylate
CID 129379096
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111776995
tert-butyl 3-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]pyrrolidine-1-carboxylate
CID 110040091

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]pyrrolidine-1-carboxylate (CID 111908659) is tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]pyrrolidine-1-carboxylate is C=CCN/C(=N\CC(=O)N(C)C)NC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is JYCMQDLJBVYJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O3/c1-7-9-18-15(19-11-14(23)21(5)6)20-13-8-10-22(12-13)16(24)25-17(2,3)4/h7,13H,1,8-12H2,2-6H3,(H2,18,19,20).
What are the key properties of tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 353.47 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 111908659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).