tert-butyl 4-[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]-3,3-dimethylpiperazine-1-carboxylate

C29H39N3O5S — CID 53247130

IUPACtert-butyl 4-[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2CC[C@H](c3ccccc3)N(S(=O)(=O)c3ccccc3)C2)C(C)(C)C1
InChIInChI=1S/C29H39N3O5S/c1-28(2,3)37-27(34)30-18-19-31(29(4,5)21-30)26(33)23-16-17-25(22-12-8-6-9-13-22)32(20-23)38(35,36)24-14-10-7-11-15-24/h6-15,23,25H,16-21H2,1-5H3/t23-,25-/m1/s1
InChIKeyRTIHHZLJWGAHMW-ILBGXUMGSA-N
MW541.71 g/mol
LogP4.69
Rot. Bonds4

About tert-butyl 4-[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]-3,3-dimethylpiperazine-1-carboxylate

tert-butyl 4-[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]-3,3-dimethylpiperazine-1-carboxylate (PubChem CID 53247130) has the molecular formula C29H39N3O5S and a molecular weight of 541.71 g/mol. Its IUPAC name is tert-butyl 4-[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]-3,3-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
PubChem CID53247130
Molecular FormulaC29H39N3O5S
Molecular Weight541.71 g/mol
Exact Mass541.26
IUPAC Nametert-butyl 4-[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2CC[C@H](c3ccccc3)N(S(=O)(=O)c3ccccc3)C2)C(C)(C)C1
InChIInChI=1S/C29H39N3O5S/c1-28(2,3)37-27(34)30-18-19-31(29(4,5)21-30)26(33)23-16-17-25(22-12-8-6-9-13-22)32(20-23)38(35,36)24-14-10-7-11-15-24/h6-15,23,25H,16-21H2,1-5H3/t23-,25-/m1/s1
InChIKeyRTIHHZLJWGAHMW-ILBGXUMGSA-N
XLogP4.69
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.71
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]-3,3-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]-phenylmethanone
CID 75989747
3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone
CID 75989180
tert-butyl N-[4-[[[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]amino]methyl]phenyl]carbamate
CID 53246721
[1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 75989665
tert-butyl (3R)-4-(4-phenoxyphenyl)sulfonyl-3-(4-phenylphenyl)piperazine-1-carboxylate
CID 98086343
tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate
CID 162745981
(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid
CID 67333470
1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-6-phenylpiperidine-3-carboxamide
CID 67246912
tert-butyl 4-(4-methyl-3-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110610516
tert-butyl 4-(benzenesulfonyl)-3-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate
CID 166637107
tert-butyl 4-[(2R)-4-methyl-2-phenylpiperazine-1-carbonyl]piperidine-1-carboxylate
CID 30665594
tert-butyl 3,3-difluoro-4-(3-nitrophenyl)piperidine-1-carboxylate
CID 170624555

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]-3,3-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]-3,3-dimethylpiperazine-1-carboxylate (CID 53247130) is tert-butyl 4-[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]-3,3-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]-3,3-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]-3,3-dimethylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2CC[C@H](c3ccccc3)N(S(=O)(=O)c3ccccc3)C2)C(C)(C)C1.
What is the InChIKey of tert-butyl 4-[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]-3,3-dimethylpiperazine-1-carboxylate?
The InChIKey is RTIHHZLJWGAHMW-ILBGXUMGSA-N. The full InChI is InChI=1S/C29H39N3O5S/c1-28(2,3)37-27(34)30-18-19-31(29(4,5)21-30)26(33)23-16-17-25(22-12-8-6-9-13-22)32(20-23)38(35,36)24-14-10-7-11-15-24/h6-15,23,25H,16-21H2,1-5H3/t23-,25-/m1/s1.
What are the key properties of tert-butyl 4-[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]-3,3-dimethylpiperazine-1-carboxylate?
tert-butyl 4-[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]-3,3-dimethylpiperazine-1-carboxylate has a molecular weight of 541.71 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]-3,3-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 53247130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).