2-fluoroethyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate

C20H33FN4O3 — CID 25221226

IUPAC2-fluoroethyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate
SMILESCC1(N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)CCN(C(=O)OCCF)C1
InChIInChI=1S/C20H33FN4O3/c1-20(8-12-23(14-20)19(27)28-13-9-21)24-10-6-15(7-11-24)25-17-5-3-2-4-16(17)22-18(25)26/h15-17H,2-14H2,1H3,(H,22,26)/t16-,17-,20?/m0/s1
InChIKeyCCHCOSYSXRNJPP-NBJLRHFZSA-N
MW396.51 g/mol
LogP2.36
Rot. Bonds4

About 2-fluoroethyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate

2-fluoroethyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate (PubChem CID 25221226) has the molecular formula C20H33FN4O3 and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-fluoroethyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-fluoroethyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate
PubChem CID25221226
Molecular FormulaC20H33FN4O3
Molecular Weight396.51 g/mol
Exact Mass396.25
IUPAC Name2-fluoroethyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate
SMILESCC1(N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)CCN(C(=O)OCCF)C1
InChIInChI=1S/C20H33FN4O3/c1-20(8-12-23(14-20)19(27)28-13-9-21)24-10-6-15(7-11-24)25-17-5-3-2-4-16(17)22-18(25)26/h15-17H,2-14H2,1H3,(H,22,26)/t16-,17-,20?/m0/s1
InChIKeyCCHCOSYSXRNJPP-NBJLRHFZSA-N
XLogP2.36
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-fluoroethyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of 2-fluoroethyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate (CID 25221226) is 2-fluoroethyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for 2-fluoroethyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for 2-fluoroethyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate is CC1(N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)CCN(C(=O)OCCF)C1.
What is the InChIKey of 2-fluoroethyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate?
The InChIKey is CCHCOSYSXRNJPP-NBJLRHFZSA-N. The full InChI is InChI=1S/C20H33FN4O3/c1-20(8-12-23(14-20)19(27)28-13-9-21)24-10-6-15(7-11-24)25-17-5-3-2-4-16(17)22-18(25)26/h15-17H,2-14H2,1H3,(H,22,26)/t16-,17-,20?/m0/s1.
What are the key properties of 2-fluoroethyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate?
2-fluoroethyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate has a molecular weight of 396.51 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 25221226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).