tert-butyl N-[(2R,3S)-4-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-4-oxobutan-2-yl]carbamate

C20H30N4O5 — CID 155047059

IUPACtert-butyl N-[(2R,3S)-4-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-4-oxobutan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)[C@@H](C(=O)N1CCN(C)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H30N4O5/c1-14(21-19(26)29-20(2,3)4)17(15-6-8-16(9-7-15)24(27)28)18(25)23-12-10-22(5)11-13-23/h6-9,14,17H,10-13H2,1-5H3,(H,21,26)/t14-,17-/m1/s1
InChIKeyXELNUWAWQYTKQZ-RHSMWYFYSA-N
MW406.48 g/mol
LogP2.37
Rot. Bonds5

About tert-butyl N-[(2R,3S)-4-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2R,3S)-4-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-4-oxobutan-2-yl]carbamate (PubChem CID 155047059) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-4-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-4-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-4-oxobutan-2-yl]carbamate
PubChem CID155047059
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Nametert-butyl N-[(2R,3S)-4-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-4-oxobutan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)[C@@H](C(=O)N1CCN(C)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H30N4O5/c1-14(21-19(26)29-20(2,3)4)17(15-6-8-16(9-7-15)24(27)28)18(25)23-12-10-22(5)11-13-23/h6-9,14,17H,10-13H2,1-5H3,(H,21,26)/t14-,17-/m1/s1
InChIKeyXELNUWAWQYTKQZ-RHSMWYFYSA-N
XLogP2.37
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2S)-1-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)propan-1-one
CID 894794
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
tert-butyl N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cycloheptylacetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]carbamate
CID 155047026
(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid
CID 158338222
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
CID 3786935
4-O-tert-butyl 1-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanedioate
CID 67096838
N-[(2R,3S)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-1-oxopentan-2-yl]propanamide
CID 154618122
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
tert-butyl N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 22842199
[1-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]-2-morpholin-4-yl-2-oxoethyl] (4-nitrophenyl) carbonate
CID 171535954
2-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)prop-2-en-1-ol
CID 162683126
3-methyl-1-(4-methylpiperazin-1-yl)-2-phenylbutan-1-one
CID 3151806

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-4-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-4-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-4-oxobutan-2-yl]carbamate (CID 155047059) is tert-butyl N-[(2R,3S)-4-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-4-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-4-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-4-oxobutan-2-yl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)[C@@H](C(=O)N1CCN(C)CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[(2R,3S)-4-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-4-oxobutan-2-yl]carbamate?
The InChIKey is XELNUWAWQYTKQZ-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H30N4O5/c1-14(21-19(26)29-20(2,3)4)17(15-6-8-16(9-7-15)24(27)28)18(25)23-12-10-22(5)11-13-23/h6-9,14,17H,10-13H2,1-5H3,(H,21,26)/t14-,17-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S)-4-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R,3S)-4-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-4-oxobutan-2-yl]carbamate has a molecular weight of 406.48 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-4-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155047059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).