1-benzyl-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;formic acid

C14H21N3O4 — CID 154905170

IUPAC1-benzyl-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;formic acid
SMILESO=C(NCc1ccccc1)N[C@H]1CNCC[C@H]1O.O=CO
InChIInChI=1S/C13H19N3O2.CH2O2/c17-12-6-7-14-9-11(12)16-13(18)15-8-10-4-2-1-3-5-10;2-1-3/h1-5,11-12,14,17H,6-9H2,(H2,15,16,18);1H,(H,2,3)/t11-,12+;/m0./s1
InChIKeyIXSMZNKYIFJCOL-ZVWHLABXSA-N
MW295.34 g/mol
LogP-0.09
Rot. Bonds3

About 1-benzyl-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;formic acid

1-benzyl-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;formic acid (PubChem CID 154905170) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-benzyl-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;formic acid.

Molecular Properties

Compound Name1-benzyl-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;formic acid
PubChem CID154905170
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name1-benzyl-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;formic acid
SMILESO=C(NCc1ccccc1)N[C@H]1CNCC[C@H]1O.O=CO
InChIInChI=1S/C13H19N3O2.CH2O2/c17-12-6-7-14-9-11(12)16-13(18)15-8-10-4-2-1-3-5-10;2-1-3/h1-5,11-12,14,17H,6-9H2,(H2,15,16,18);1H,(H,2,3)/t11-,12+;/m0./s1
InChIKeyIXSMZNKYIFJCOL-ZVWHLABXSA-N
XLogP-0.09
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-0.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[(3R,4R)-3-hydroxypiperidin-4-yl]urea;hydrochloride
CID 154906200
(3S)-N-benzylpyrrolidine-3-carboxamide
CID 94915415
1-(3-azabicyclo[3.1.1]heptan-6-yl)-3-benzylurea
CID 130899357
benzylcarbamic acid;piperidine-4-carbaldehyde
CID 174390910
1-(benzylcarbamoylamino)-N-pyrrolidin-3-ylcyclopentane-1-carboxamide
CID 119449553
1-(pyridin-4-ylmethyl)-3-[(3R)-pyrrolidin-3-yl]urea
CID 86276993
1-[(4-chlorophenyl)methyl]-3-piperidin-3-ylurea
CID 117235602
1-(azetidin-3-ylmethyl)-3-benzylurea
CID 117235420
N-benzylpiperidine-4-carboxamide
CID 3868064
1-(benzylcarbamoylamino)-N-(3-methylpiperidin-4-yl)cyclopentane-1-carboxamide;hydrochloride
CID 120557905
1-[(4-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]urea
CID 94797733
1-[(3,4-dimethylphenyl)methyl]-3-[(3R,4R)-4-hydroxypyrrolidin-3-yl]urea
CID 121498164

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;formic acid?
The IUPAC name of 1-benzyl-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;formic acid (CID 154905170) is 1-benzyl-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;formic acid.
What is the SMILES notation for 1-benzyl-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;formic acid?
The canonical SMILES for 1-benzyl-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;formic acid is O=C(NCc1ccccc1)N[C@H]1CNCC[C@H]1O.O=CO.
What is the InChIKey of 1-benzyl-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;formic acid?
The InChIKey is IXSMZNKYIFJCOL-ZVWHLABXSA-N. The full InChI is InChI=1S/C13H19N3O2.CH2O2/c17-12-6-7-14-9-11(12)16-13(18)15-8-10-4-2-1-3-5-10;2-1-3/h1-5,11-12,14,17H,6-9H2,(H2,15,16,18);1H,(H,2,3)/t11-,12+;/m0./s1.
What are the key properties of 1-benzyl-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;formic acid?
1-benzyl-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;formic acid has a molecular weight of 295.34 g/mol, XLogP of -0.09, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;formic acid is sourced from PubChem (CID 154905170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).