tert-butyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C22H28N2O7 — CID 131869187

IUPACtert-butyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc([N+](=O)[O-])c(CCO)c2ccccc12
InChIInChI=1S/C22H28N2O7/c1-21(2,3)30-19(26)23(20(27)31-22(4,5)6)17-13-18(24(28)29)16(11-12-25)14-9-7-8-10-15(14)17/h7-10,13,25H,11-12H2,1-6H3
InChIKeySETSCLRPEFQCQY-UHFFFAOYSA-N
MW432.47 g/mol
LogP4.96
Rot. Bonds4

About tert-butyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 131869187) has the molecular formula C22H28N2O7 and a molecular weight of 432.47 g/mol. Its IUPAC name is tert-butyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID131869187
Molecular FormulaC22H28N2O7
Molecular Weight432.47 g/mol
Exact Mass432.19
IUPAC Nametert-butyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc([N+](=O)[O-])c(CCO)c2ccccc12
InChIInChI=1S/C22H28N2O7/c1-21(2,3)30-19(26)23(20(27)31-22(4,5)6)17-13-18(24(28)29)16(11-12-25)14-9-7-8-10-15(14)17/h7-10,13,25H,11-12H2,1-6H3
InChIKeySETSCLRPEFQCQY-UHFFFAOYSA-N
XLogP4.96
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]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-[4-(2-hydroxyethyl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118034251
tert-butyl N-[2-(hydroxymethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232071
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitronaphthalen-1-yl]ethyl acetate
CID 11394714
tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate
CID 140985884
ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrobenzoate
CID 54307927
tert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 137333153
tert-butyl N-(2-nitrophenyl)-N-[(2-nitrophenyl)carbamoyl]carbamate
CID 10644787
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-nitro-4-pyrimidin-5-ylphenyl)carbamate
CID 168792520
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-nitro-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 168792242
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
tert-butyl N-[[10-(hydroxymethyl)anthracen-9-yl]methyl]-N-methylcarbamate
CID 86591329
tert-butyl N-[4-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 141498164

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 131869187) is tert-butyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc([N+](=O)[O-])c(CCO)c2ccccc12.
What is the InChIKey of tert-butyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is SETSCLRPEFQCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O7/c1-21(2,3)30-19(26)23(20(27)31-22(4,5)6)17-13-18(24(28)29)16(11-12-25)14-9-7-8-10-15(14)17/h7-10,13,25H,11-12H2,1-6H3.
What are the key properties of tert-butyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 432.47 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 131869187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).