tert-butyl 4-[(1-benzylpyrazol-3-yl)-hydroxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate

C22H31N3O4 — CID 165387948

IUPACtert-butyl 4-[(1-benzylpyrazol-3-yl)-hydroxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(C(O)c2ccn(Cc3ccccc3)n2)CC1
InChIInChI=1S/C22H31N3O4/c1-21(2,3)29-20(28)24-13-10-22(16-26,11-14-24)19(27)18-9-12-25(23-18)15-17-7-5-4-6-8-17/h4-9,12,19,26-27H,10-11,13-16H2,1-3H3
InChIKeyGXMNVTNVKBIIAF-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.97
Rot. Bonds5

About tert-butyl 4-[(1-benzylpyrazol-3-yl)-hydroxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate

tert-butyl 4-[(1-benzylpyrazol-3-yl)-hydroxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 165387948) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is tert-butyl 4-[(1-benzylpyrazol-3-yl)-hydroxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1-benzylpyrazol-3-yl)-hydroxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID165387948
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Nametert-butyl 4-[(1-benzylpyrazol-3-yl)-hydroxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(C(O)c2ccn(Cc3ccccc3)n2)CC1
InChIInChI=1S/C22H31N3O4/c1-21(2,3)29-20(28)24-13-10-22(16-26,11-14-24)19(27)18-9-12-25(23-18)15-17-7-5-4-6-8-17/h4-9,12,19,26-27H,10-11,13-16H2,1-3H3
InChIKeyGXMNVTNVKBIIAF-UHFFFAOYSA-N
XLogP2.97
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
3-benzyl-3,9-diazaspiro[5.5]undecane;tert-butyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 159956828
tert-butyl 4-(hydroxymethyl)-4-(2-phenylethyl)piperidine-1-carboxylate
CID 135323439
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-(benzylamino)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 146249261
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl (5R)-2-benzyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 86326943
tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate
CID 59818863
tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate
CID 170905720

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1-benzylpyrazol-3-yl)-hydroxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1-benzylpyrazol-3-yl)-hydroxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate (CID 165387948) is tert-butyl 4-[(1-benzylpyrazol-3-yl)-hydroxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1-benzylpyrazol-3-yl)-hydroxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1-benzylpyrazol-3-yl)-hydroxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CO)(C(O)c2ccn(Cc3ccccc3)n2)CC1.
What is the InChIKey of tert-butyl 4-[(1-benzylpyrazol-3-yl)-hydroxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is GXMNVTNVKBIIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-21(2,3)29-20(28)24-13-10-22(16-26,11-14-24)19(27)18-9-12-25(23-18)15-17-7-5-4-6-8-17/h4-9,12,19,26-27H,10-11,13-16H2,1-3H3.
What are the key properties of tert-butyl 4-[(1-benzylpyrazol-3-yl)-hydroxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate?
tert-butyl 4-[(1-benzylpyrazol-3-yl)-hydroxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1-benzylpyrazol-3-yl)-hydroxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 165387948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).