ethyl 1-[2-[(4,4-difluoropyrrolidine-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate

C16H25F2N3O4 — CID 120954765

IUPACethyl 1-[2-[(4,4-difluoropyrrolidine-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN(C)C(=O)C2CC(F)(F)CN2)CC1
InChIInChI=1S/C16H25F2N3O4/c1-3-25-15(24)11-4-6-21(7-5-11)13(22)9-20(2)14(23)12-8-16(17,18)10-19-12/h11-12,19H,3-10H2,1-2H3
InChIKeyKRXOMNZIGKABLZ-UHFFFAOYSA-N
MW361.39 g/mol
LogP0.24
Rot. Bonds5

About ethyl 1-[2-[(4,4-difluoropyrrolidine-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[(4,4-difluoropyrrolidine-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate (PubChem CID 120954765) has the molecular formula C16H25F2N3O4 and a molecular weight of 361.39 g/mol. Its IUPAC name is ethyl 1-[2-[(4,4-difluoropyrrolidine-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(4,4-difluoropyrrolidine-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate
PubChem CID120954765
Molecular FormulaC16H25F2N3O4
Molecular Weight361.39 g/mol
Exact Mass361.18
IUPAC Nameethyl 1-[2-[(4,4-difluoropyrrolidine-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN(C)C(=O)C2CC(F)(F)CN2)CC1
InChIInChI=1S/C16H25F2N3O4/c1-3-25-15(24)11-4-6-21(7-5-11)13(22)9-20(2)14(23)12-8-16(17,18)10-19-12/h11-12,19H,3-10H2,1-2H3
InChIKeyKRXOMNZIGKABLZ-UHFFFAOYSA-N
XLogP0.24
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(4,4-difluoropyrrolidine-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(4,4-difluoropyrrolidine-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate (CID 120954765) is ethyl 1-[2-[(4,4-difluoropyrrolidine-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(4,4-difluoropyrrolidine-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(4,4-difluoropyrrolidine-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CN(C)C(=O)C2CC(F)(F)CN2)CC1.
What is the InChIKey of ethyl 1-[2-[(4,4-difluoropyrrolidine-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate?
The InChIKey is KRXOMNZIGKABLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N3O4/c1-3-25-15(24)11-4-6-21(7-5-11)13(22)9-20(2)14(23)12-8-16(17,18)10-19-12/h11-12,19H,3-10H2,1-2H3.
What are the key properties of ethyl 1-[2-[(4,4-difluoropyrrolidine-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[(4,4-difluoropyrrolidine-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate has a molecular weight of 361.39 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(4,4-difluoropyrrolidine-2-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 120954765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).