2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile

C19H25N3O2 — CID 72883486

IUPAC2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccccc1C(=O)N1C[C@H](CO)C[C@H](CN2CCCC2)C1
InChIInChI=1S/C19H25N3O2/c20-10-17-5-1-2-6-18(17)19(24)22-12-15(9-16(13-22)14-23)11-21-7-3-4-8-21/h1-2,5-6,15-16,23H,3-4,7-9,11-14H2/t15-,16-/m1/s1
InChIKeyYVEOEEWPJZYQMU-HZPDHXFCSA-N
MW327.43 g/mol
LogP1.72
Rot. Bonds4

About 2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile

2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile (PubChem CID 72883486) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile
PubChem CID72883486
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccccc1C(=O)N1C[C@H](CO)C[C@H](CN2CCCC2)C1
InChIInChI=1S/C19H25N3O2/c20-10-17-5-1-2-6-18(17)19(24)22-12-15(9-16(13-22)14-23)11-21-7-3-4-8-21/h1-2,5-6,15-16,23H,3-4,7-9,11-14H2/t15-,16-/m1/s1
InChIKeyYVEOEEWPJZYQMU-HZPDHXFCSA-N
XLogP1.72
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile with MolForge

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Related Compounds

[2-Benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl](2-fluorophenyl)methanone
CID 91924989
[(3R*,4R*)-1-(2,6-dimethylbenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 70704807
[(3R*,4R*)-1-(4-fluoro-2-methylbenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70704866
{(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl}methanol
CID 70714436
2-{[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}benzonitrile
CID 70723821
[(3R*,4R*)-1-(3-fluorobenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70724787
{(3R*,4R*)-4-(morpholin-4-ylmethyl)-1-[2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl}methanol
CID 70729877
2-{[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}benzonitrile
CID 70745437
[(3R*,4R*)-1-(2-ethylbenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 70748966
{(3R*,5R*)-5-[(dimethylamino)methyl]-1-[(4'-fluorobiphenyl-2-yl)carbonyl]piperidin-3-yl}methanol
CID 70756616
[(3R*,4R*)-1-(5-fluoro-2-methylbenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 70762234
2-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]carbonyl}benzonitrile
CID 72843827

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile (CID 72883486) is 2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile is N#Cc1ccccc1C(=O)N1C[C@H](CO)C[C@H](CN2CCCC2)C1.
What is the InChIKey of 2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile?
The InChIKey is YVEOEEWPJZYQMU-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H25N3O2/c20-10-17-5-1-2-6-18(17)19(24)22-12-15(9-16(13-22)14-23)11-21-7-3-4-8-21/h1-2,5-6,15-16,23H,3-4,7-9,11-14H2/t15-,16-/m1/s1.
What are the key properties of 2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile?
2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile has a molecular weight of 327.43 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 72883486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).