ethyl 4-[4-(4,4-difluoro-2-methylpyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate

C19H33F2N3O2 — CID 123533853

IUPACethyl 4-[4-(4,4-difluoro-2-methylpyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(N3CC(F)(F)CC3C)CC2)CC1
InChIInChI=1S/C19H33F2N3O2/c1-3-26-18(25)23-9-4-5-16(6-12-23)22-10-7-17(8-11-22)24-14-19(20,21)13-15(24)2/h15-17H,3-14H2,1-2H3
InChIKeyQHSRLHWGDMEQCQ-UHFFFAOYSA-N
MW373.49 g/mol
LogP3.19
Rot. Bonds3

About ethyl 4-[4-(4,4-difluoro-2-methylpyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-(4,4-difluoro-2-methylpyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate (PubChem CID 123533853) has the molecular formula C19H33F2N3O2 and a molecular weight of 373.49 g/mol. Its IUPAC name is ethyl 4-[4-(4,4-difluoro-2-methylpyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4,4-difluoro-2-methylpyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate
PubChem CID123533853
Molecular FormulaC19H33F2N3O2
Molecular Weight373.49 g/mol
Exact Mass373.25
IUPAC Nameethyl 4-[4-(4,4-difluoro-2-methylpyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(N3CC(F)(F)CC3C)CC2)CC1
InChIInChI=1S/C19H33F2N3O2/c1-3-26-18(25)23-9-4-5-16(6-12-23)22-10-7-17(8-11-22)24-14-19(20,21)13-15(24)2/h15-17H,3-14H2,1-2H3
InChIKeyQHSRLHWGDMEQCQ-UHFFFAOYSA-N
XLogP3.19
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4,4-difluoro-2-methylpyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-(4,4-difluoro-2-methylpyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate (CID 123533853) is ethyl 4-[4-(4,4-difluoro-2-methylpyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4,4-difluoro-2-methylpyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(4,4-difluoro-2-methylpyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(N3CC(F)(F)CC3C)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(4,4-difluoro-2-methylpyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is QHSRLHWGDMEQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33F2N3O2/c1-3-26-18(25)23-9-4-5-16(6-12-23)22-10-7-17(8-11-22)24-14-19(20,21)13-15(24)2/h15-17H,3-14H2,1-2H3.
What are the key properties of ethyl 4-[4-(4,4-difluoro-2-methylpyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-(4,4-difluoro-2-methylpyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 373.49 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4,4-difluoro-2-methylpyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 123533853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).