ethyl 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate

C20H28FN3O2 — CID 90930653

IUPACethyl 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate
SMILESCCOC(=O)C(F)=Cc1ccc(N[C@@H]2CCCN(C3CCCC3)C2)nc1
InChIInChI=1S/C20H28FN3O2/c1-2-26-20(25)18(21)12-15-9-10-19(22-13-15)23-16-6-5-11-24(14-16)17-7-3-4-8-17/h9-10,12-13,16-17H,2-8,11,14H2,1H3,(H,22,23)/t16-/m1/s1
InChIKeyLXLRFIPCUOZSND-MRXNPFEDSA-N
MW361.46 g/mol
LogP3.77
Rot. Bonds6

About ethyl 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate

ethyl 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate (PubChem CID 90930653) has the molecular formula C20H28FN3O2 and a molecular weight of 361.46 g/mol. Its IUPAC name is ethyl 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate
PubChem CID90930653
Molecular FormulaC20H28FN3O2
Molecular Weight361.46 g/mol
Exact Mass361.22
IUPAC Nameethyl 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate
SMILESCCOC(=O)C(F)=Cc1ccc(N[C@@H]2CCCN(C3CCCC3)C2)nc1
InChIInChI=1S/C20H28FN3O2/c1-2-26-20(25)18(21)12-15-9-10-19(22-13-15)23-16-6-5-11-24(14-16)17-7-3-4-8-17/h9-10,12-13,16-17H,2-8,11,14H2,1H3,(H,22,23)/t16-/m1/s1
InChIKeyLXLRFIPCUOZSND-MRXNPFEDSA-N
XLogP3.77
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate?
The IUPAC name of ethyl 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate (CID 90930653) is ethyl 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate.
What is the SMILES notation for ethyl 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate?
The canonical SMILES for ethyl 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate is CCOC(=O)C(F)=Cc1ccc(N[C@@H]2CCCN(C3CCCC3)C2)nc1.
What is the InChIKey of ethyl 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate?
The InChIKey is LXLRFIPCUOZSND-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H28FN3O2/c1-2-26-20(25)18(21)12-15-9-10-19(22-13-15)23-16-6-5-11-24(14-16)17-7-3-4-8-17/h9-10,12-13,16-17H,2-8,11,14H2,1H3,(H,22,23)/t16-/m1/s1.
What are the key properties of ethyl 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate?
ethyl 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate has a molecular weight of 361.46 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate is sourced from PubChem (CID 90930653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).