tert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate

C29H39N3O7S — CID 147091018

IUPACtert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(N2CCN(Cc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1
InChIInChI=1S/C29H39N3O7S/c1-28(2,3)39-27(34)31-12-10-29(20-33,11-13-31)32-16-14-30(15-17-32)19-22-4-6-23(7-5-22)40(35,36)24-8-9-25-26(18-24)38-21-37-25/h4-9,18,33H,10-17,19-21H2,1-3H3
InChIKeyBIUSKJYKGOBCRL-UHFFFAOYSA-N
MW573.71 g/mol
LogP3.13
Rot. Bonds6

About tert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate

tert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 147091018) has the molecular formula C29H39N3O7S and a molecular weight of 573.71 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID147091018
Molecular FormulaC29H39N3O7S
Molecular Weight573.71 g/mol
Exact Mass573.25
IUPAC Nametert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(N2CCN(Cc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1
InChIInChI=1S/C29H39N3O7S/c1-28(2,3)39-27(34)31-12-10-29(20-33,11-13-31)32-16-14-30(15-17-32)19-22-4-6-23(7-5-22)40(35,36)24-8-9-25-26(18-24)38-21-37-25/h4-9,18,33H,10-17,19-21H2,1-3H3
InChIKeyBIUSKJYKGOBCRL-UHFFFAOYSA-N
XLogP3.13
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.71
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 34196458
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171701509
1-O-tert-butyl 4-O-ethyl 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonylpiperidine-1,4-dicarboxylate
CID 46939852
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 7-[(4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162745913
1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonyl-4-(1,3-benzodioxol-5-ylmethyl)piperazine
CID 57430503
tert-butyl 3-[2-(1,3-benzodioxol-5-yl)acetyl]azetidine-1-carboxylate
CID 166440666
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]piperidine-1-carboxylate
CID 31339965
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-methyl-4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperidine-1-carboxylate
CID 141491131
tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(methylcarbamoyl)piperidine-1-carboxylate
CID 158496061

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate (CID 147091018) is tert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CO)(N2CCN(Cc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is BIUSKJYKGOBCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O7S/c1-28(2,3)39-27(34)31-12-10-29(20-33,11-13-31)32-16-14-30(15-17-32)19-22-4-6-23(7-5-22)40(35,36)24-8-9-25-26(18-24)38-21-37-25/h4-9,18,33H,10-17,19-21H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 573.71 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 147091018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).