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

C20H28FN5O4 — CID 144556587

IUPAC2-methoxyethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate
SMILESCOCCOC(=O)N1CC[C@@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)[C@H](C)C1
InChIInChI=1S/C20H28FN5O4/c1-13-12-26(20(28)30-10-9-29-2)8-7-17(13)24-11-16(19(23)27)18(22)25-15-5-3-14(21)4-6-15/h3-6,11,13,17,24H,7-10,12H2,1-2H3,(H2,22,25)(H2,23,27)/b16-11+/t13-,17-/m1/s1
InChIKeyWLQXFULODNZUPH-GBXVVTRASA-N
MW421.47 g/mol
LogP1.27
Rot. Bonds8

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

2-methoxyethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate (PubChem CID 144556587) has the molecular formula C20H28FN5O4 and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-methoxyethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate
PubChem CID144556587
Molecular FormulaC20H28FN5O4
Molecular Weight421.47 g/mol
Exact Mass421.21
IUPAC Name2-methoxyethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate
SMILESCOCCOC(=O)N1CC[C@@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)[C@H](C)C1
InChIInChI=1S/C20H28FN5O4/c1-13-12-26(20(28)30-10-9-29-2)8-7-17(13)24-11-16(19(23)27)18(22)25-15-5-3-14(21)4-6-15/h3-6,11,13,17,24H,7-10,12H2,1-2H3,(H2,22,25)(H2,23,27)/b16-11+/t13-,17-/m1/s1
InChIKeyWLQXFULODNZUPH-GBXVVTRASA-N
XLogP1.27
TPSA132.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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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-methylpiperidine-1-carboxylate?
The IUPAC name of 2-methoxyethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate (CID 144556587) is 2-methoxyethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-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-methylpiperidine-1-carboxylate?
The canonical SMILES for 2-methoxyethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate is COCCOC(=O)N1CC[C@@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)[C@H](C)C1.
What is the InChIKey of 2-methoxyethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate?
The InChIKey is WLQXFULODNZUPH-GBXVVTRASA-N. The full InChI is InChI=1S/C20H28FN5O4/c1-13-12-26(20(28)30-10-9-29-2)8-7-17(13)24-11-16(19(23)27)18(22)25-15-5-3-14(21)4-6-15/h3-6,11,13,17,24H,7-10,12H2,1-2H3,(H2,22,25)(H2,23,27)/b16-11+/t13-,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-methylpiperidine-1-carboxylate?
2-methoxyethyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate has a molecular weight of 421.47 g/mol, XLogP of 1.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-methylpiperidine-1-carboxylate is sourced from PubChem (CID 144556587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).