tert-butyl (3S)-4-(3-ethyl-4-nitrophenyl)-3-methylpiperazine-1-carboxylate

C18H27N3O4 — CID 170570163

IUPACtert-butyl (3S)-4-(3-ethyl-4-nitrophenyl)-3-methylpiperazine-1-carboxylate
SMILESCCc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H27N3O4/c1-6-14-11-15(7-8-16(14)21(23)24)20-10-9-19(12-13(20)2)17(22)25-18(3,4)5/h7-8,11,13H,6,9-10,12H2,1-5H3/t13-/m0/s1
InChIKeyMISIBGAWNZAHIY-ZDUSSCGKSA-N
MW349.43 g/mol
LogP3.60
Rot. Bonds3

About tert-butyl (3S)-4-(3-ethyl-4-nitrophenyl)-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-(3-ethyl-4-nitrophenyl)-3-methylpiperazine-1-carboxylate (PubChem CID 170570163) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl (3S)-4-(3-ethyl-4-nitrophenyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(3-ethyl-4-nitrophenyl)-3-methylpiperazine-1-carboxylate
PubChem CID170570163
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nametert-butyl (3S)-4-(3-ethyl-4-nitrophenyl)-3-methylpiperazine-1-carboxylate
SMILESCCc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H27N3O4/c1-6-14-11-15(7-8-16(14)21(23)24)20-10-9-19(12-13(20)2)17(22)25-18(3,4)5/h7-8,11,13H,6,9-10,12H2,1-5H3/t13-/m0/s1
InChIKeyMISIBGAWNZAHIY-ZDUSSCGKSA-N
XLogP3.60
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl 3-(3-ethyl-4-nitrophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 170317861
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)-3-methylpiperazine-1-carboxylate
CID 178116417
(3R)-4-(3-ethyl-4-nitrophenyl)-3-(methoxymethyl)piperazine-1-carboxylic acid
CID 170317837
4-(3-ethyl-4-nitrophenyl)-3-(methoxymethyl)piperazine-1-carboxylic acid
CID 170317841
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643
tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 156760411
tert-butyl (3S)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate
CID 53385422

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(3-ethyl-4-nitrophenyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(3-ethyl-4-nitrophenyl)-3-methylpiperazine-1-carboxylate (CID 170570163) is tert-butyl (3S)-4-(3-ethyl-4-nitrophenyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(3-ethyl-4-nitrophenyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(3-ethyl-4-nitrophenyl)-3-methylpiperazine-1-carboxylate is CCc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl (3S)-4-(3-ethyl-4-nitrophenyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is MISIBGAWNZAHIY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-6-14-11-15(7-8-16(14)21(23)24)20-10-9-19(12-13(20)2)17(22)25-18(3,4)5/h7-8,11,13H,6,9-10,12H2,1-5H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(3-ethyl-4-nitrophenyl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(3-ethyl-4-nitrophenyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(3-ethyl-4-nitrophenyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 170570163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).