tert-butyl (2S,4R)-4-[(1-methylpyrazol-3-yl)amino]-2-phenylpiperidine-1-carboxylate

C20H28N4O2 — CID 170560960

IUPACtert-butyl (2S,4R)-4-[(1-methylpyrazol-3-yl)amino]-2-phenylpiperidine-1-carboxylate
SMILESCn1ccc(N[C@@H]2CCN(C(=O)OC(C)(C)C)[C@H](c3ccccc3)C2)n1
InChIInChI=1S/C20H28N4O2/c1-20(2,3)26-19(25)24-13-10-16(21-18-11-12-23(4)22-18)14-17(24)15-8-6-5-7-9-15/h5-9,11-12,16-17H,10,13-14H2,1-4H3,(H,21,22)/t16-,17+/m1/s1
InChIKeyMCVYVXMRBOKUIC-SJORKVTESA-N
MW356.47 g/mol
LogP3.97
Rot. Bonds3

About tert-butyl (2S,4R)-4-[(1-methylpyrazol-3-yl)amino]-2-phenylpiperidine-1-carboxylate

tert-butyl (2S,4R)-4-[(1-methylpyrazol-3-yl)amino]-2-phenylpiperidine-1-carboxylate (PubChem CID 170560960) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[(1-methylpyrazol-3-yl)amino]-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[(1-methylpyrazol-3-yl)amino]-2-phenylpiperidine-1-carboxylate
PubChem CID170560960
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Nametert-butyl (2S,4R)-4-[(1-methylpyrazol-3-yl)amino]-2-phenylpiperidine-1-carboxylate
SMILESCn1ccc(N[C@@H]2CCN(C(=O)OC(C)(C)C)[C@H](c3ccccc3)C2)n1
InChIInChI=1S/C20H28N4O2/c1-20(2,3)26-19(25)24-13-10-16(21-18-11-12-23(4)22-18)14-17(24)15-8-6-5-7-9-15/h5-9,11-12,16-17H,10,13-14H2,1-4H3,(H,21,22)/t16-,17+/m1/s1
InChIKeyMCVYVXMRBOKUIC-SJORKVTESA-N
XLogP3.97
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S,4R)-4-[(1-methylpyrazol-3-yl)amino]-2-phenylpiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-4-[(1-methylcyclopropyl)amino]-2-phenylpiperidine-1-carboxylate
CID 165142124
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1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpiperidine-4-carboxylic acid
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tert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate
CID 170718409
tert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate
CID 170718441
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 4-(cyanomethyl)-2-phenylpiperidine-1-carboxylate;ethane
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tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl 4,4-difluoro-2-phenylpiperidine-1-carboxylate
CID 67505810
tert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 131731160
tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 178086462

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[(1-methylpyrazol-3-yl)amino]-2-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[(1-methylpyrazol-3-yl)amino]-2-phenylpiperidine-1-carboxylate (CID 170560960) is tert-butyl (2S,4R)-4-[(1-methylpyrazol-3-yl)amino]-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[(1-methylpyrazol-3-yl)amino]-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[(1-methylpyrazol-3-yl)amino]-2-phenylpiperidine-1-carboxylate is Cn1ccc(N[C@@H]2CCN(C(=O)OC(C)(C)C)[C@H](c3ccccc3)C2)n1.
What is the InChIKey of tert-butyl (2S,4R)-4-[(1-methylpyrazol-3-yl)amino]-2-phenylpiperidine-1-carboxylate?
The InChIKey is MCVYVXMRBOKUIC-SJORKVTESA-N. The full InChI is InChI=1S/C20H28N4O2/c1-20(2,3)26-19(25)24-13-10-16(21-18-11-12-23(4)22-18)14-17(24)15-8-6-5-7-9-15/h5-9,11-12,16-17H,10,13-14H2,1-4H3,(H,21,22)/t16-,17+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[(1-methylpyrazol-3-yl)amino]-2-phenylpiperidine-1-carboxylate?
tert-butyl (2S,4R)-4-[(1-methylpyrazol-3-yl)amino]-2-phenylpiperidine-1-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[(1-methylpyrazol-3-yl)amino]-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 170560960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).