benzyl (3S)-3-[(5-formyl-1H-pyrazol-3-yl)-methylamino]piperidine-1-carboxylate

C18H22N4O3 — CID 88965205

IUPACbenzyl (3S)-3-[(5-formyl-1H-pyrazol-3-yl)-methylamino]piperidine-1-carboxylate
SMILESCN(c1cc(C=O)[nH]n1)[C@H]1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C18H22N4O3/c1-21(17-10-15(12-23)19-20-17)16-8-5-9-22(11-16)18(24)25-13-14-6-3-2-4-7-14/h2-4,6-7,10,12,16H,5,8-9,11,13H2,1H3,(H,19,20)/t16-/m0/s1
InChIKeyFODNCVLWQNDICV-INIZCTEOSA-N
MW342.40 g/mol
LogP2.46
Rot. Bonds5

About benzyl (3S)-3-[(5-formyl-1H-pyrazol-3-yl)-methylamino]piperidine-1-carboxylate

benzyl (3S)-3-[(5-formyl-1H-pyrazol-3-yl)-methylamino]piperidine-1-carboxylate (PubChem CID 88965205) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is benzyl (3S)-3-[(5-formyl-1H-pyrazol-3-yl)-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[(5-formyl-1H-pyrazol-3-yl)-methylamino]piperidine-1-carboxylate
PubChem CID88965205
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Namebenzyl (3S)-3-[(5-formyl-1H-pyrazol-3-yl)-methylamino]piperidine-1-carboxylate
SMILESCN(c1cc(C=O)[nH]n1)[C@H]1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C18H22N4O3/c1-21(17-10-15(12-23)19-20-17)16-8-5-9-22(11-16)18(24)25-13-14-6-3-2-4-7-14/h2-4,6-7,10,12,16H,5,8-9,11,13H2,1H3,(H,19,20)/t16-/m0/s1
InChIKeyFODNCVLWQNDICV-INIZCTEOSA-N
XLogP2.46
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid
CID 66563953
benzyl 3-[2-aminopropanoyl(methyl)amino]piperidine-1-carboxylate
CID 77143740
benzyl 4-(dimethylamino)azepane-1-carboxylate
CID 59598099
2-[methyl-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66563946
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl 3-[2-aminoethyl(propan-2-yl)amino]piperidine-1-carboxylate
CID 66564362
benzyl (3R)-3-[2-hydroxyethyl(propan-2-yl)amino]piperidine-1-carboxylate
CID 66564317
benzyl 3-[2-aminoethyl(methyl)amino]pyrrolidine-1-carboxylate
CID 66563965
benzyl 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 86222796
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
tert-butyl (3R)-3-[methyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 124562604

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[(5-formyl-1H-pyrazol-3-yl)-methylamino]piperidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-[(5-formyl-1H-pyrazol-3-yl)-methylamino]piperidine-1-carboxylate (CID 88965205) is benzyl (3S)-3-[(5-formyl-1H-pyrazol-3-yl)-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[(5-formyl-1H-pyrazol-3-yl)-methylamino]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-[(5-formyl-1H-pyrazol-3-yl)-methylamino]piperidine-1-carboxylate is CN(c1cc(C=O)[nH]n1)[C@H]1CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3S)-3-[(5-formyl-1H-pyrazol-3-yl)-methylamino]piperidine-1-carboxylate?
The InChIKey is FODNCVLWQNDICV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-21(17-10-15(12-23)19-20-17)16-8-5-9-22(11-16)18(24)25-13-14-6-3-2-4-7-14/h2-4,6-7,10,12,16H,5,8-9,11,13H2,1H3,(H,19,20)/t16-/m0/s1.
What are the key properties of benzyl (3S)-3-[(5-formyl-1H-pyrazol-3-yl)-methylamino]piperidine-1-carboxylate?
benzyl (3S)-3-[(5-formyl-1H-pyrazol-3-yl)-methylamino]piperidine-1-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[(5-formyl-1H-pyrazol-3-yl)-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 88965205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).