tert-butyl 4-(2-ethenyl-5-methoxycarbonyl-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate

C20H27N3O7 — CID 175884049

IUPACtert-butyl 4-(2-ethenyl-5-methoxycarbonyl-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESC=Cc1cc([N+](=O)[O-])c(C(=O)OC)cc1N1CCN(C(=O)OC(C)(C)C)CC1CO
InChIInChI=1S/C20H27N3O7/c1-6-13-9-17(23(27)28)15(18(25)29-5)10-16(13)22-8-7-21(11-14(22)12-24)19(26)30-20(2,3)4/h6,9-10,14,24H,1,7-8,11-12H2,2-5H3
InChIKeyLKFQRXNUMSHOEH-UHFFFAOYSA-N
MW421.45 g/mol
LogP2.44
Rot. Bonds5

About tert-butyl 4-(2-ethenyl-5-methoxycarbonyl-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl 4-(2-ethenyl-5-methoxycarbonyl-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 175884049) has the molecular formula C20H27N3O7 and a molecular weight of 421.45 g/mol. Its IUPAC name is tert-butyl 4-(2-ethenyl-5-methoxycarbonyl-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-ethenyl-5-methoxycarbonyl-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID175884049
Molecular FormulaC20H27N3O7
Molecular Weight421.45 g/mol
Exact Mass421.18
IUPAC Nametert-butyl 4-(2-ethenyl-5-methoxycarbonyl-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESC=Cc1cc([N+](=O)[O-])c(C(=O)OC)cc1N1CCN(C(=O)OC(C)(C)C)CC1CO
InChIInChI=1S/C20H27N3O7/c1-6-13-9-17(23(27)28)15(18(25)29-5)10-16(13)22-8-7-21(11-14(22)12-24)19(26)30-20(2,3)4/h6,9-10,14,24H,1,7-8,11-12H2,2-5H3
InChIKeyLKFQRXNUMSHOEH-UHFFFAOYSA-N
XLogP2.44
TPSA122.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 169207570
tert-butyl 3-(hydroxymethyl)-4-[2-(hydroxymethyl)-6-methyl-4-nitrophenyl]piperazine-1-carboxylate
CID 167220330
tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 175981019
tert-butyl (3R)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 138721296
tert-butyl (1S,5R)-6-(2-methoxy-5-methoxycarbonyl-4-nitroanilino)-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 156656670
tert-butyl (3R)-4-(3-bromo-4-cyano-5-nitro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 171095296
methyl 4-fluoro-5-[3-(2-hydroxyethyl)morpholin-4-yl]-2-nitrobenzoate
CID 175884079
tert-butyl 4-(5-ethenyl-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 118288856
tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate
CID 129053905
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 59846748
tert-butyl (3S)-4-(3-ethyl-4-nitrophenyl)-3-methylpiperazine-1-carboxylate
CID 170570163

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-ethenyl-5-methoxycarbonyl-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-ethenyl-5-methoxycarbonyl-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate (CID 175884049) is tert-butyl 4-(2-ethenyl-5-methoxycarbonyl-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-ethenyl-5-methoxycarbonyl-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-ethenyl-5-methoxycarbonyl-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate is C=Cc1cc([N+](=O)[O-])c(C(=O)OC)cc1N1CCN(C(=O)OC(C)(C)C)CC1CO.
What is the InChIKey of tert-butyl 4-(2-ethenyl-5-methoxycarbonyl-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is LKFQRXNUMSHOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O7/c1-6-13-9-17(23(27)28)15(18(25)29-5)10-16(13)22-8-7-21(11-14(22)12-24)19(26)30-20(2,3)4/h6,9-10,14,24H,1,7-8,11-12H2,2-5H3.
What are the key properties of tert-butyl 4-(2-ethenyl-5-methoxycarbonyl-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate?
tert-butyl 4-(2-ethenyl-5-methoxycarbonyl-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-ethenyl-5-methoxycarbonyl-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 175884049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).