2-methoxyethyl N-[[(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate

C15H22FN3O4S — CID 70711917

IUPAC2-methoxyethyl N-[[(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate
SMILESCOCCOC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1sc(C)nc1C
InChIInChI=1S/C15H22FN3O4S/c1-9-13(24-10(2)18-9)14(20)19-8-11(16)6-12(19)7-17-15(21)23-5-4-22-3/h11-12H,4-8H2,1-3H3,(H,17,21)/t11-,12-/m0/s1
InChIKeyKHCGCJXUQORTPP-RYUDHWBXSA-N
MW359.42 g/mol
LogP1.69
Rot. Bonds6

About 2-methoxyethyl N-[[(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate

2-methoxyethyl N-[[(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate (PubChem CID 70711917) has the molecular formula C15H22FN3O4S and a molecular weight of 359.42 g/mol. Its IUPAC name is 2-methoxyethyl N-[[(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[[(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate
PubChem CID70711917
Molecular FormulaC15H22FN3O4S
Molecular Weight359.42 g/mol
Exact Mass359.13
IUPAC Name2-methoxyethyl N-[[(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate
SMILESCOCCOC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1sc(C)nc1C
InChIInChI=1S/C15H22FN3O4S/c1-9-13(24-10(2)18-9)14(20)19-8-11(16)6-12(19)7-17-15(21)23-5-4-22-3/h11-12H,4-8H2,1-3H3,(H,17,21)/t11-,12-/m0/s1
InChIKeyKHCGCJXUQORTPP-RYUDHWBXSA-N
XLogP1.69
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[[(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of 2-methoxyethyl N-[[(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate (CID 70711917) is 2-methoxyethyl N-[[(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[[(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[[(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate is COCCOC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1sc(C)nc1C.
What is the InChIKey of 2-methoxyethyl N-[[(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate?
The InChIKey is KHCGCJXUQORTPP-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H22FN3O4S/c1-9-13(24-10(2)18-9)14(20)19-8-11(16)6-12(19)7-17-15(21)23-5-4-22-3/h11-12H,4-8H2,1-3H3,(H,17,21)/t11-,12-/m0/s1.
What are the key properties of 2-methoxyethyl N-[[(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate?
2-methoxyethyl N-[[(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate has a molecular weight of 359.42 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[[(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 70711917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).