methyl (2S,4S,5R)-4-[ethyl(2-methylprop-2-enyl)carbamoyl]-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate

C20H27FN2O3 — CID 42528177

IUPACmethyl (2S,4S,5R)-4-[ethyl(2-methylprop-2-enyl)carbamoyl]-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate
SMILESC=C(C)CN(CC)C(=O)[C@H]1C[C@@H](C(=O)OC)N(C)[C@H]1c1ccccc1F
InChIInChI=1S/C20H27FN2O3/c1-6-23(12-13(2)3)19(24)15-11-17(20(25)26-5)22(4)18(15)14-9-7-8-10-16(14)21/h7-10,15,17-18H,2,6,11-12H2,1,3-5H3/t15-,17-,18-/m0/s1
InChIKeyGKHSGDXZQWQHTB-SZMVWBNQSA-N
MW362.45 g/mol
LogP2.78
Rot. Bonds6

About methyl (2S,4S,5R)-4-[ethyl(2-methylprop-2-enyl)carbamoyl]-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate

methyl (2S,4S,5R)-4-[ethyl(2-methylprop-2-enyl)carbamoyl]-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate (PubChem CID 42528177) has the molecular formula C20H27FN2O3 and a molecular weight of 362.45 g/mol. Its IUPAC name is methyl (2S,4S,5R)-4-[ethyl(2-methylprop-2-enyl)carbamoyl]-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-4-[ethyl(2-methylprop-2-enyl)carbamoyl]-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate
PubChem CID42528177
Molecular FormulaC20H27FN2O3
Molecular Weight362.45 g/mol
Exact Mass362.20
IUPAC Namemethyl (2S,4S,5R)-4-[ethyl(2-methylprop-2-enyl)carbamoyl]-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate
SMILESC=C(C)CN(CC)C(=O)[C@H]1C[C@@H](C(=O)OC)N(C)[C@H]1c1ccccc1F
InChIInChI=1S/C20H27FN2O3/c1-6-23(12-13(2)3)19(24)15-11-17(20(25)26-5)22(4)18(15)14-9-7-8-10-16(14)21/h7-10,15,17-18H,2,6,11-12H2,1,3-5H3/t15-,17-,18-/m0/s1
InChIKeyGKHSGDXZQWQHTB-SZMVWBNQSA-N
XLogP2.78
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S,4S,5R)-4-[ethyl(2-methylprop-2-enyl)carbamoyl]-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-4-[ethyl(2-methylprop-2-enyl)carbamoyl]-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-4-[ethyl(2-methylprop-2-enyl)carbamoyl]-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate (CID 42528177) is methyl (2S,4S,5R)-4-[ethyl(2-methylprop-2-enyl)carbamoyl]-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-4-[ethyl(2-methylprop-2-enyl)carbamoyl]-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-4-[ethyl(2-methylprop-2-enyl)carbamoyl]-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate is C=C(C)CN(CC)C(=O)[C@H]1C[C@@H](C(=O)OC)N(C)[C@H]1c1ccccc1F.
What is the InChIKey of methyl (2S,4S,5R)-4-[ethyl(2-methylprop-2-enyl)carbamoyl]-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate?
The InChIKey is GKHSGDXZQWQHTB-SZMVWBNQSA-N. The full InChI is InChI=1S/C20H27FN2O3/c1-6-23(12-13(2)3)19(24)15-11-17(20(25)26-5)22(4)18(15)14-9-7-8-10-16(14)21/h7-10,15,17-18H,2,6,11-12H2,1,3-5H3/t15-,17-,18-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-4-[ethyl(2-methylprop-2-enyl)carbamoyl]-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-4-[ethyl(2-methylprop-2-enyl)carbamoyl]-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-4-[ethyl(2-methylprop-2-enyl)carbamoyl]-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 42528177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).