(3S,5S)-1-(pyridin-4-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

C17H23N3O3 — CID 56876327

IUPAC(3S,5S)-1-(pyridin-4-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H](C(=O)N2CCCC2)CN(Cc2ccncc2)C1
InChIInChI=1S/C17H23N3O3/c21-16(20-7-1-2-8-20)14-9-15(17(22)23)12-19(11-14)10-13-3-5-18-6-4-13/h3-6,14-15H,1-2,7-12H2,(H,22,23)/t14-,15-/m0/s1
InChIKeyIPBIOHUDLXHKMN-GJZGRUSLSA-N
MW317.39 g/mol
LogP1.23
Rot. Bonds4

About (3S,5S)-1-(pyridin-4-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

(3S,5S)-1-(pyridin-4-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid (PubChem CID 56876327) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (3S,5S)-1-(pyridin-4-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-1-(pyridin-4-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
PubChem CID56876327
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(3S,5S)-1-(pyridin-4-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H](C(=O)N2CCCC2)CN(Cc2ccncc2)C1
InChIInChI=1S/C17H23N3O3/c21-16(20-7-1-2-8-20)14-9-15(17(22)23)12-19(11-14)10-13-3-5-18-6-4-13/h3-6,14-15H,1-2,7-12H2,(H,22,23)/t14-,15-/m0/s1
InChIKeyIPBIOHUDLXHKMN-GJZGRUSLSA-N
XLogP1.23
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexyl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 78798588
[4-(pyridin-4-ylmethyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone
CID 47030918
azonan-1-yl-[(3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 96579465
azocan-1-yl-[1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 70776604
(1-benzylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone
CID 67294243
[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 70310445
(3S,5S)-5-(morpholine-4-carbonyl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid
CID 56873752
(3R,5R)-5-(morpholine-4-carbonyl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid
CID 133114143
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 10180603
1-benzylazetidine;1-benzylazetidine-3-carboxylic acid
CID 161198562

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-(pyridin-4-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,5S)-1-(pyridin-4-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid (CID 56876327) is (3S,5S)-1-(pyridin-4-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5S)-1-(pyridin-4-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5S)-1-(pyridin-4-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1C[C@H](C(=O)N2CCCC2)CN(Cc2ccncc2)C1.
What is the InChIKey of (3S,5S)-1-(pyridin-4-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is IPBIOHUDLXHKMN-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H23N3O3/c21-16(20-7-1-2-8-20)14-9-15(17(22)23)12-19(11-14)10-13-3-5-18-6-4-13/h3-6,14-15H,1-2,7-12H2,(H,22,23)/t14-,15-/m0/s1.
What are the key properties of (3S,5S)-1-(pyridin-4-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid?
(3S,5S)-1-(pyridin-4-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-(pyridin-4-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 56876327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).