tert-butyl N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate

C25H32N4O6 — CID 22842199

IUPACtert-butyl N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(N2CCN(C(=O)[C@H](Cc3ccc([N+](=O)[O-])cc3)NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C25H32N4O6/c1-25(2,3)35-24(31)26-22(17-18-5-7-20(8-6-18)29(32)33)23(30)28-15-13-27(14-16-28)19-9-11-21(34-4)12-10-19/h5-12,22H,13-17H2,1-4H3,(H,26,31)/t22-/m0/s1
InChIKeyVVOIUZUMNMDHQM-QFIPXVFZSA-N
MW484.55 g/mol
LogP3.39
Rot. Bonds7

About tert-butyl N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 22842199) has the molecular formula C25H32N4O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID22842199
Molecular FormulaC25H32N4O6
Molecular Weight484.55 g/mol
Exact Mass484.23
IUPAC Nametert-butyl N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(N2CCN(C(=O)[C@H](Cc3ccc([N+](=O)[O-])cc3)NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C25H32N4O6/c1-25(2,3)35-24(31)26-22(17-18-5-7-20(8-6-18)29(32)33)23(30)28-15-13-27(14-16-28)19-9-11-21(34-4)12-10-19/h5-12,22H,13-17H2,1-4H3,(H,26,31)/t22-/m0/s1
InChIKeyVVOIUZUMNMDHQM-QFIPXVFZSA-N
XLogP3.39
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 70304712
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
2-(4-methoxyphenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2839448
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]carbamate
CID 118357131
(2S)-1-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 175670844
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
ethyl 2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate
CID 20672092
tert-butyl N-[1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 57044275
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 2452057
methyl 3-[4-[4-[(2S)-3-(4-acetylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoate
CID 59751132

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate (CID 22842199) is tert-butyl N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate is COc1ccc(N2CCN(C(=O)[C@H](Cc3ccc([N+](=O)[O-])cc3)NC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is VVOIUZUMNMDHQM-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H32N4O6/c1-25(2,3)35-24(31)26-22(17-18-5-7-20(8-6-18)29(32)33)23(30)28-15-13-27(14-16-28)19-9-11-21(34-4)12-10-19/h5-12,22H,13-17H2,1-4H3,(H,26,31)/t22-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 484.55 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 22842199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).