tert-butyl (4S)-3-[[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate

C20H32N4O4 — CID 136727216

IUPACtert-butyl (4S)-3-[[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate
SMILESC=CCN/C(=N\CCc1ccco1)NC1CN(C(=O)OC(C)(C)C)C[C@@H]1OC
InChIInChI=1S/C20H32N4O4/c1-6-10-21-18(22-11-9-15-8-7-12-27-15)23-16-13-24(14-17(16)26-5)19(25)28-20(2,3)4/h6-8,12,16-17H,1,9-11,13-14H2,2-5H3,(H2,21,22,23)/t16?,17-/m0/s1
InChIKeyHQHDATZDVKBXOW-DJNXLDHESA-N
MW392.50 g/mol
LogP2.18
Rot. Bonds7

About tert-butyl (4S)-3-[[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate

tert-butyl (4S)-3-[[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 136727216) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is tert-butyl (4S)-3-[[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3-[[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate
PubChem CID136727216
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Nametert-butyl (4S)-3-[[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate
SMILESC=CCN/C(=N\CCc1ccco1)NC1CN(C(=O)OC(C)(C)C)C[C@@H]1OC
InChIInChI=1S/C20H32N4O4/c1-6-10-21-18(22-11-9-15-8-7-12-27-15)23-16-13-24(14-17(16)26-5)19(25)28-20(2,3)4/h6-8,12,16-17H,1,9-11,13-14H2,2-5H3,(H2,21,22,23)/t16?,17-/m0/s1
InChIKeyHQHDATZDVKBXOW-DJNXLDHESA-N
XLogP2.18
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.18
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (4S)-3-[[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]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-(furan-2-ylmethylamino)-4-methoxypyrrolidine-1-carboxylate
CID 75388151
2-[2-(furan-2-yl)ethyl]-1-(2-methylcyclohexyl)-3-prop-2-enylguanidine;hydroiodide
CID 136922944
2-[2-(furan-2-yl)ethyl]-1-(4-methyl-1-propan-2-ylpyrrolidin-3-yl)-3-prop-2-enylguanidine;hydroiodide
CID 136727147
2-[2-(furan-2-yl)ethyl]-1-prop-2-enyl-3-prop-2-ynylguanidine
CID 136922975
tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 110055376
tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 110055200
methyl 1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate
CID 136924166
2-[2-(furan-2-yl)ethyl]-1-prop-2-enyl-3-prop-2-ynylguanidine;hydroiodide
CID 136922974
2-[2-(furan-2-yl)ethyl]-1-[4-(4-methylpiperidin-1-yl)cyclohexyl]-3-prop-2-enylguanidine
CID 136727214
tert-butyl (4S)-3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate
CID 110048947
tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465352

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-[[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-3-[[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate (CID 136727216) is tert-butyl (4S)-3-[[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3-[[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-3-[[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate is C=CCN/C(=N\CCc1ccco1)NC1CN(C(=O)OC(C)(C)C)C[C@@H]1OC.
What is the InChIKey of tert-butyl (4S)-3-[[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is HQHDATZDVKBXOW-DJNXLDHESA-N. The full InChI is InChI=1S/C20H32N4O4/c1-6-10-21-18(22-11-9-15-8-7-12-27-15)23-16-13-24(14-17(16)26-5)19(25)28-20(2,3)4/h6-8,12,16-17H,1,9-11,13-14H2,2-5H3,(H2,21,22,23)/t16?,17-/m0/s1.
What are the key properties of tert-butyl (4S)-3-[[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (4S)-3-[[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 2.18, 7 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-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 136727216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).