2-methoxyethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate

C20H27FN6O4 — CID 137208744

IUPAC2-methoxyethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate
SMILESC=N[C@@H]1CN(C(=O)OCCOC)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1
InChIInChI=1S/C20H27FN6O4/c1-24-17-12-27(20(29)31-10-9-30-2)8-7-16(17)25-11-15(19(23)28)18(22)26-14-5-3-13(21)4-6-14/h3-6,11,16-17,25H,1,7-10,12H2,2H3,(H2,22,26)(H2,23,28)/b15-11+/t16-,17-/m1/s1
InChIKeyQBDZDHGHANTYAV-HPKIFAADSA-N
MW434.47 g/mol
LogP0.70
Rot. Bonds9

About 2-methoxyethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate

2-methoxyethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate (PubChem CID 137208744) has the molecular formula C20H27FN6O4 and a molecular weight of 434.47 g/mol. Its IUPAC name is 2-methoxyethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate
PubChem CID137208744
Molecular FormulaC20H27FN6O4
Molecular Weight434.47 g/mol
Exact Mass434.21
IUPAC Name2-methoxyethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate
SMILESC=N[C@@H]1CN(C(=O)OCCOC)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1
InChIInChI=1S/C20H27FN6O4/c1-24-17-12-27(20(29)31-10-9-30-2)8-7-16(17)25-11-15(19(23)28)18(22)26-14-5-3-13(21)4-6-14/h3-6,11,16-17,25H,1,7-10,12H2,2H3,(H2,22,26)(H2,23,28)/b15-11+/t16-,17-/m1/s1
InChIKeyQBDZDHGHANTYAV-HPKIFAADSA-N
XLogP0.70
TPSA144.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Methoxyethyl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-methylpiperidine-1-carboxylate
CID 123164737
2-Cyclopropylethyl 3-amino-4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]piperidine-1-carboxylate
CID 123266006
2,2,2-Trifluoroethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
CID 123542285
Oxetan-3-yl 4-[3-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]propyl]piperidine-1-carboxylate
CID 123915809
2-Methoxyethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
CID 124023761
(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[(1S,2S)-2-(methylideneamino)cyclohexyl]amino]prop-2-enamide
CID 137176808
cyclohexyl (4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate
CID 137208693
oxetan-3-yl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208695
2-methylpropyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208696
(1-methylpiperidin-4-yl)methyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208703
oxolan-3-yl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208706
2-pyrrolidin-1-ylethyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208707

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate?
The IUPAC name of 2-methoxyethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate (CID 137208744) is 2-methoxyethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate.
What is the SMILES notation for 2-methoxyethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate?
The canonical SMILES for 2-methoxyethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate is C=N[C@@H]1CN(C(=O)OCCOC)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1.
What is the InChIKey of 2-methoxyethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate?
The InChIKey is QBDZDHGHANTYAV-HPKIFAADSA-N. The full InChI is InChI=1S/C20H27FN6O4/c1-24-17-12-27(20(29)31-10-9-30-2)8-7-16(17)25-11-15(19(23)28)18(22)26-14-5-3-13(21)4-6-14/h3-6,11,16-17,25H,1,7-10,12H2,2H3,(H2,22,26)(H2,23,28)/b15-11+/t16-,17-/m1/s1.
What are the key properties of 2-methoxyethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate?
2-methoxyethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate has a molecular weight of 434.47 g/mol, XLogP of 0.70, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylideneamino)piperidine-1-carboxylate is sourced from PubChem (CID 137208744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).