ethyl (2R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxylate

C18H27N3O2 — CID 122138928

IUPACethyl (2R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCN1C1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C18H27N3O2/c1-2-23-18(22)17-6-4-10-21(17)16-7-11-20(12-8-16)14-15-5-3-9-19-13-15/h3,5,9,13,16-17H,2,4,6-8,10-12,14H2,1H3/t17-/m1/s1
InChIKeyXDYHOUUECDBQNB-QGZVFWFLSA-N
MW317.43 g/mol
LogP2.07
Rot. Bonds5

About ethyl (2R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxylate

ethyl (2R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxylate (PubChem CID 122138928) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is ethyl (2R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxylate
PubChem CID122138928
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Nameethyl (2R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCN1C1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C18H27N3O2/c1-2-23-18(22)17-6-4-10-21(17)16-7-11-20(12-8-16)14-15-5-3-9-19-13-15/h3,5,9,13,16-17H,2,4,6-8,10-12,14H2,1H3/t17-/m1/s1
InChIKeyXDYHOUUECDBQNB-QGZVFWFLSA-N
XLogP2.07
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(1-benzylpiperidin-4-yl)piperidine-2-carboxylate
CID 2846487
oxalic acid;1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]azepane
CID 2912313
piperidin-1-yl-[1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 56870645
azocan-1-yl-[(3R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 96573815
methyl (3S)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 142605380
(3S)-N-ethyl-N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 95463543
N-ethyl-N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 56864333
ethyl 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carboxylate
CID 68891069
ethyl 2-[[(3R)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-carbonyl]amino]acetate
CID 26394539
ethyl (2R)-1-(4-phenylcyclohexyl)piperidine-2-carboxylate
CID 784294
(4-fluoropiperidin-1-yl)-[(3R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 95563925
[4-(aminomethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 95455721

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxylate (CID 122138928) is ethyl (2R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxylate is CCOC(=O)[C@H]1CCCN1C1CCN(Cc2cccnc2)CC1.
What is the InChIKey of ethyl (2R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxylate?
The InChIKey is XDYHOUUECDBQNB-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-2-23-18(22)17-6-4-10-21(17)16-7-11-20(12-8-16)14-15-5-3-9-19-13-15/h3,5,9,13,16-17H,2,4,6-8,10-12,14H2,1H3/t17-/m1/s1.
What are the key properties of ethyl (2R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxylate?
ethyl (2R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 122138928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).