tert-butyl (3S)-4-benzhydryl-3-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate

C25H33N3O3 — CID 178079649

IUPACtert-butyl (3S)-4-benzhydryl-3-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate
SMILESCNC(=O)C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H33N3O3/c1-25(2,3)31-24(30)27-15-16-28(21(18-27)17-22(29)26-4)23(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,21,23H,15-18H2,1-4H3,(H,26,29)/t21-/m0/s1
InChIKeyHLXHPJZEKCBSGP-NRFANRHFSA-N
MW423.56 g/mol
LogP3.83
Rot. Bonds5

About tert-butyl (3S)-4-benzhydryl-3-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate

tert-butyl (3S)-4-benzhydryl-3-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 178079649) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is tert-butyl (3S)-4-benzhydryl-3-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-benzhydryl-3-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate
PubChem CID178079649
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Nametert-butyl (3S)-4-benzhydryl-3-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate
SMILESCNC(=O)C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H33N3O3/c1-25(2,3)31-24(30)27-15-16-28(21(18-27)17-22(29)26-4)23(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,21,23H,15-18H2,1-4H3,(H,26,29)/t21-/m0/s1
InChIKeyHLXHPJZEKCBSGP-NRFANRHFSA-N
XLogP3.83
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-4-benzhydryl-3-[(Z)-N'-hydroxycarbamimidoyl]piperazine-1-carboxylate
CID 178079687
tert-butyl 4-[bis(4-fluorophenyl)methyl]-3-ethylpiperazine-1-carboxylate
CID 175111260
ethane;methyl 2-[(2R)-1-benzhydryl-4-(3,3-dimethylbutanoyl)piperazin-2-yl]acetate
CID 178079940
tert-butyl 4-(1-benzhydrylazetidin-3-yl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 59625963
tert-butyl (3S)-4-benzhydryl-3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate
CID 178079722
1-O-tert-butyl 3-O-methyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1,3-dicarboxylate
CID 90461653
tert-butyl 4-(3-hydroxy-1-phenylpropyl)piperazine-1-carboxylate
CID 142661174
tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid
CID 118136318
tert-butyl 3-[[(1R)-2-hydroxy-1-phenylethyl]amino]azetidine-1-carboxylate
CID 102672525
tert-butyl 3-(1-phenylpropylamino)azetidine-1-carboxylate
CID 63303236
tert-butyl (3R)-3-(1-phenylethylamino)piperidine-1-carboxylate
CID 174899378

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-benzhydryl-3-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-benzhydryl-3-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate (CID 178079649) is tert-butyl (3S)-4-benzhydryl-3-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-benzhydryl-3-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-benzhydryl-3-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate is CNC(=O)C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (3S)-4-benzhydryl-3-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is HLXHPJZEKCBSGP-NRFANRHFSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-25(2,3)31-24(30)27-15-16-28(21(18-27)17-22(29)26-4)23(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,21,23H,15-18H2,1-4H3,(H,26,29)/t21-/m0/s1.
What are the key properties of tert-butyl (3S)-4-benzhydryl-3-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate?
tert-butyl (3S)-4-benzhydryl-3-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 423.56 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-benzhydryl-3-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 178079649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).