tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate

C17H33N5O4 — CID 110048963

IUPACtert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate
SMILESCCN/C(=N\CC(=O)N(C)C)NC1CN(C(=O)OC(C)(C)C)C[C@@H]1OC
InChIInChI=1S/C17H33N5O4/c1-8-18-15(19-9-14(23)21(5)6)20-12-10-22(11-13(12)25-7)16(24)26-17(2,3)4/h12-13H,8-11H2,1-7H3,(H2,18,19,20)/t12?,13-/m0/s1
InChIKeyHSNAWSJCZAGJDU-ABLWVSNPSA-N
MW371.48 g/mol
LogP0.26
Rot. Bonds5

About tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate

tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 110048963) has the molecular formula C17H33N5O4 and a molecular weight of 371.48 g/mol. Its IUPAC name is tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate
PubChem CID110048963
Molecular FormulaC17H33N5O4
Molecular Weight371.48 g/mol
Exact Mass371.25
IUPAC Nametert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate
SMILESCCN/C(=N\CC(=O)N(C)C)NC1CN(C(=O)OC(C)(C)C)C[C@@H]1OC
InChIInChI=1S/C17H33N5O4/c1-8-18-15(19-9-14(23)21(5)6)20-12-10-22(11-13(12)25-7)16(24)26-17(2,3)4/h12-13H,8-11H2,1-7H3,(H2,18,19,20)/t12?,13-/m0/s1
InChIKeyHSNAWSJCZAGJDU-ABLWVSNPSA-N
XLogP0.26
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 50.26
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'}

Analyze tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate;hydroiodide
CID 110048974
tert-butyl (4S)-3-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate
CID 110048965
tert-butyl (3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidine-1-carboxylate
CID 167357023
tert-butyl (4S)-3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate
CID 110048947
tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110039766
tert-butyl 3-[[N'-[3-(dimethylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465293
tert-butyl 3-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466338
tert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate
CID 111911190
tert-butyl (3R,4R)-3-methoxy-4-(methylamino)pyrrolidine-1-carboxylate
CID 98008324
tert-butyl 3-methoxy-4-(undecylcarbamoylamino)pyrrolidine-1-carboxylate
CID 175392022
tert-butyl (3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidine-1-carboxylate
CID 167357067
tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]pyrrolidine-1-carboxylate
CID 111908659

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate (CID 110048963) is tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate is CCN/C(=N\CC(=O)N(C)C)NC1CN(C(=O)OC(C)(C)C)C[C@@H]1OC.
What is the InChIKey of tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is HSNAWSJCZAGJDU-ABLWVSNPSA-N. The full InChI is InChI=1S/C17H33N5O4/c1-8-18-15(19-9-14(23)21(5)6)20-12-10-22(11-13(12)25-7)16(24)26-17(2,3)4/h12-13H,8-11H2,1-7H3,(H2,18,19,20)/t12?,13-/m0/s1.
What are the key properties of tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 110048963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).