ethyl 4-[4-[1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate

C22H36F2N4O3 — CID 123207218

IUPACethyl 4-[4-[1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(C3CCCN3C(=O)N3CC(F)(F)C3)CC2)CC1
InChIInChI=1S/C22H36F2N4O3/c1-2-31-21(30)26-10-3-5-18(9-14-26)25-12-7-17(8-13-25)19-6-4-11-28(19)20(29)27-15-22(23,24)16-27/h17-19H,2-16H2,1H3
InChIKeyVJEUIDKYWBAFMQ-UHFFFAOYSA-N
MW442.55 g/mol
LogP3.24
Rot. Bonds3

About ethyl 4-[4-[1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-[1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 123207218) has the molecular formula C22H36F2N4O3 and a molecular weight of 442.55 g/mol. Its IUPAC name is ethyl 4-[4-[1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID123207218
Molecular FormulaC22H36F2N4O3
Molecular Weight442.55 g/mol
Exact Mass442.28
IUPAC Nameethyl 4-[4-[1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(C3CCCN3C(=O)N3CC(F)(F)C3)CC2)CC1
InChIInChI=1S/C22H36F2N4O3/c1-2-31-21(30)26-10-3-5-18(9-14-26)25-12-7-17(8-13-25)19-6-4-11-28(19)20(29)27-15-22(23,24)16-27/h17-19H,2-16H2,1H3
InChIKeyVJEUIDKYWBAFMQ-UHFFFAOYSA-N
XLogP3.24
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate (CID 123207218) is ethyl 4-[4-[1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(C3CCCN3C(=O)N3CC(F)(F)C3)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is VJEUIDKYWBAFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F2N4O3/c1-2-31-21(30)26-10-3-5-18(9-14-26)25-12-7-17(8-13-25)19-6-4-11-28(19)20(29)27-15-22(23,24)16-27/h17-19H,2-16H2,1H3.
What are the key properties of ethyl 4-[4-[1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 442.55 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 123207218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).