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

C20H31N3O4 — CID 171933191

IUPACtert-butyl (2S)-4-(3-amino-4-propan-2-yloxybenzoyl)-2-methylpiperazine-1-carboxylate
SMILESCC(C)Oc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1N
InChIInChI=1S/C20H31N3O4/c1-13(2)26-17-8-7-15(11-16(17)21)18(24)22-9-10-23(14(3)12-22)19(25)27-20(4,5)6/h7-8,11,13-14H,9-10,12,21H2,1-6H3/t14-/m0/s1
InChIKeyMRNUTJZLMNWLNQ-AWEZNQCLSA-N
MW377.49 g/mol
LogP3.14
Rot. Bonds3

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

tert-butyl (2S)-4-(3-amino-4-propan-2-yloxybenzoyl)-2-methylpiperazine-1-carboxylate (PubChem CID 171933191) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is tert-butyl (2S)-4-(3-amino-4-propan-2-yloxybenzoyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(3-amino-4-propan-2-yloxybenzoyl)-2-methylpiperazine-1-carboxylate
PubChem CID171933191
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Nametert-butyl (2S)-4-(3-amino-4-propan-2-yloxybenzoyl)-2-methylpiperazine-1-carboxylate
SMILESCC(C)Oc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1N
InChIInChI=1S/C20H31N3O4/c1-13(2)26-17-8-7-15(11-16(17)21)18(24)22-9-10-23(14(3)12-22)19(25)27-20(4,5)6/h7-8,11,13-14H,9-10,12,21H2,1-6H3/t14-/m0/s1
InChIKeyMRNUTJZLMNWLNQ-AWEZNQCLSA-N
XLogP3.14
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.14
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 4-(3-amino-4-propan-2-yloxybenzoyl)-2-methylpiperazine-1-carboxylate
CID 171933189
tert-butyl (2S)-4-(3-amino-4-phenylmethoxybenzoyl)-2-methylpiperazine-1-carboxylate
CID 171933156
tert-butyl N-[(3S)-1-(3-amino-4-propan-2-yloxybenzoyl)piperidin-3-yl]carbamate
CID 171933176
tert-butyl (2R)-4-(3,4-dichlorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 95777639
tert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate
CID 176508171
tert-butyl (2S)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-methylpiperazine-1-carboxylate
CID 97176952
tert-butyl (2S)-4-[4-bromo-3-(difluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate
CID 170918959
tert-butyl 3-[(3-amino-4-propan-2-yloxybenzoyl)amino]pyrrolidine-1-carboxylate
CID 171933166
tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate
CID 168509862
methyl 1-(3-amino-4-propan-2-yloxybenzoyl)piperidine-4-carboxylate
CID 171933184
tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 168509848
tert-butyl (2R)-4-(3-bromo-5-fluoro-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 176513331

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(3-amino-4-propan-2-yloxybenzoyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(3-amino-4-propan-2-yloxybenzoyl)-2-methylpiperazine-1-carboxylate (CID 171933191) is tert-butyl (2S)-4-(3-amino-4-propan-2-yloxybenzoyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(3-amino-4-propan-2-yloxybenzoyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(3-amino-4-propan-2-yloxybenzoyl)-2-methylpiperazine-1-carboxylate is CC(C)Oc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1N.
What is the InChIKey of tert-butyl (2S)-4-(3-amino-4-propan-2-yloxybenzoyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is MRNUTJZLMNWLNQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-13(2)26-17-8-7-15(11-16(17)21)18(24)22-9-10-23(14(3)12-22)19(25)27-20(4,5)6/h7-8,11,13-14H,9-10,12,21H2,1-6H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(3-amino-4-propan-2-yloxybenzoyl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-(3-amino-4-propan-2-yloxybenzoyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 3.14, 3 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-propan-2-yloxybenzoyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 171933191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).