tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-5-nitrophenyl)propyl]carbamate

C15H22N2O7 — CID 170832834

IUPACtert-butyl N-[2,3-dihydroxy-3-(2-methoxy-5-nitrophenyl)propyl]carbamate
SMILESCOc1ccc([N+](=O)[O-])cc1C(O)C(O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O7/c1-15(2,3)24-14(20)16-8-11(18)13(19)10-7-9(17(21)22)5-6-12(10)23-4/h5-7,11,13,18-19H,8H2,1-4H3,(H,16,20)
InChIKeyPUKNBCDXQRVEPM-UHFFFAOYSA-N
MW342.35 g/mol
LogP1.52
Rot. Bonds6

About tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-5-nitrophenyl)propyl]carbamate

tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-5-nitrophenyl)propyl]carbamate (PubChem CID 170832834) has the molecular formula C15H22N2O7 and a molecular weight of 342.35 g/mol. Its IUPAC name is tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-5-nitrophenyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,3-dihydroxy-3-(2-methoxy-5-nitrophenyl)propyl]carbamate
PubChem CID170832834
Molecular FormulaC15H22N2O7
Molecular Weight342.35 g/mol
Exact Mass342.14
IUPAC Nametert-butyl N-[2,3-dihydroxy-3-(2-methoxy-5-nitrophenyl)propyl]carbamate
SMILESCOc1ccc([N+](=O)[O-])cc1C(O)C(O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O7/c1-15(2,3)24-14(20)16-8-11(18)13(19)10-7-9(17(21)22)5-6-12(10)23-4/h5-7,11,13,18-19H,8H2,1-4H3,(H,16,20)
InChIKeyPUKNBCDXQRVEPM-UHFFFAOYSA-N
XLogP1.52
TPSA131.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.52
H-Bond Donors ≤ 53
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'}

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Related Compounds

tert-butyl N-[4-(2-ethoxy-5-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885777
methyl 2-(2-methoxy-4-nitrophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 114242164
tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-4-methylphenyl)propyl]carbamate
CID 170832048
tert-butyl N-[3-(5-amino-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832499
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700
4-amino-1-(2-methoxy-5-nitrophenyl)butane-1,2-diol
CID 171881976
tert-butyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832751
tert-butyl N-[4-(2-cyano-4-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885483
tert-butyl N-[3-(2,3-dihydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833404
tert-butyl N-[3-(2-cyano-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832611
4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-2-one
CID 4641694
tert-butyl N-[3-(5-bromo-2-ethoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833437

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-5-nitrophenyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-5-nitrophenyl)propyl]carbamate (CID 170832834) is tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-5-nitrophenyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-5-nitrophenyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-5-nitrophenyl)propyl]carbamate is COc1ccc([N+](=O)[O-])cc1C(O)C(O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-5-nitrophenyl)propyl]carbamate?
The InChIKey is PUKNBCDXQRVEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O7/c1-15(2,3)24-14(20)16-8-11(18)13(19)10-7-9(17(21)22)5-6-12(10)23-4/h5-7,11,13,18-19H,8H2,1-4H3,(H,16,20).
What are the key properties of tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-5-nitrophenyl)propyl]carbamate?
tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-5-nitrophenyl)propyl]carbamate has a molecular weight of 342.35 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-5-nitrophenyl)propyl]carbamate is sourced from PubChem (CID 170832834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).