tert-butyl (2S)-4-(3-amino-4-phenylmethoxybenzoyl)-2-methylpiperazine-1-carboxylate

C24H31N3O4 — CID 171933156

IUPACtert-butyl (2S)-4-(3-amino-4-phenylmethoxybenzoyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)c2ccc(OCc3ccccc3)c(N)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H31N3O4/c1-17-15-26(12-13-27(17)23(29)31-24(2,3)4)22(28)19-10-11-21(20(25)14-19)30-16-18-8-6-5-7-9-18/h5-11,14,17H,12-13,15-16,25H2,1-4H3/t17-/m0/s1
InChIKeyGLADJUCFOPJFPS-KRWDZBQOSA-N
MW425.53 g/mol
LogP3.93
Rot. Bonds4

About tert-butyl (2S)-4-(3-amino-4-phenylmethoxybenzoyl)-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-(3-amino-4-phenylmethoxybenzoyl)-2-methylpiperazine-1-carboxylate (PubChem CID 171933156) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is tert-butyl (2S)-4-(3-amino-4-phenylmethoxybenzoyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(3-amino-4-phenylmethoxybenzoyl)-2-methylpiperazine-1-carboxylate
PubChem CID171933156
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Nametert-butyl (2S)-4-(3-amino-4-phenylmethoxybenzoyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)c2ccc(OCc3ccccc3)c(N)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H31N3O4/c1-17-15-26(12-13-27(17)23(29)31-24(2,3)4)22(28)19-10-11-21(20(25)14-19)30-16-18-8-6-5-7-9-18/h5-11,14,17H,12-13,15-16,25H2,1-4H3/t17-/m0/s1
InChIKeyGLADJUCFOPJFPS-KRWDZBQOSA-N
XLogP3.93
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-4-(3-amino-4-propan-2-yloxybenzoyl)-2-methylpiperazine-1-carboxylate
CID 171933191
tert-butyl 4-(3-amino-4-propan-2-yloxybenzoyl)-2-methylpiperazine-1-carboxylate
CID 171933189
tert-butyl N-[[1-(3-amino-4-phenylmethoxybenzoyl)piperidin-4-yl]methyl]carbamate
CID 171933146
(3-amino-4-phenylmethoxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 171933133
tert-butyl (2R)-4-(3,4-dichlorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 95777639
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
tert-butyl (2S)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-methylpiperazine-1-carboxylate
CID 97176952
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
tert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate
CID 176508171
benzyl (3S)-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]-3-methylpiperazine-1-carboxylate
CID 162446129
tert-butyl (2S)-4-[4-bromo-3-(difluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate
CID 170918959
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(3-amino-4-phenylmethoxybenzoyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(3-amino-4-phenylmethoxybenzoyl)-2-methylpiperazine-1-carboxylate (CID 171933156) is tert-butyl (2S)-4-(3-amino-4-phenylmethoxybenzoyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(3-amino-4-phenylmethoxybenzoyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(3-amino-4-phenylmethoxybenzoyl)-2-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)c2ccc(OCc3ccccc3)c(N)c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-(3-amino-4-phenylmethoxybenzoyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is GLADJUCFOPJFPS-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-17-15-26(12-13-27(17)23(29)31-24(2,3)4)22(28)19-10-11-21(20(25)14-19)30-16-18-8-6-5-7-9-18/h5-11,14,17H,12-13,15-16,25H2,1-4H3/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(3-amino-4-phenylmethoxybenzoyl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-(3-amino-4-phenylmethoxybenzoyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(3-amino-4-phenylmethoxybenzoyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 171933156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).