tert-butyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-nitrophenyl]propyl]carbamate

C15H22N2O7 — CID 170832829

IUPACtert-butyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-nitrophenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1ccc(CO)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O7/c1-15(2,3)24-14(21)16-7-12(19)13(20)9-4-5-10(8-18)11(6-9)17(22)23/h4-6,12-13,18-20H,7-8H2,1-3H3,(H,16,21)
InChIKeyMFRPZJRNXVJGNV-UHFFFAOYSA-N
MW342.35 g/mol
LogP1.01
Rot. Bonds6

About tert-butyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-nitrophenyl]propyl]carbamate

tert-butyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-nitrophenyl]propyl]carbamate (PubChem CID 170832829) 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-[4-(hydroxymethyl)-3-nitrophenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-nitrophenyl]propyl]carbamate
PubChem CID170832829
Molecular FormulaC15H22N2O7
Molecular Weight342.35 g/mol
Exact Mass342.14
IUPAC Nametert-butyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-nitrophenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1ccc(CO)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O7/c1-15(2,3)24-14(21)16-7-12(19)13(20)9-4-5-10(8-18)11(6-9)17(22)23/h4-6,12-13,18-20H,7-8H2,1-3H3,(H,16,21)
InChIKeyMFRPZJRNXVJGNV-UHFFFAOYSA-N
XLogP1.01
TPSA142.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.01
H-Bond Donors ≤ 54
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-[3-(3-fluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832555
2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-nitrophenyl]acetic acid
CID 171885800
methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methyl-3-nitrobenzoate
CID 170833121
tert-butyl N-[4-(4-fluoro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885289
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663
tert-butyl N-[3-(5-amino-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832499
tert-butyl N-[3-(4-amino-3-ethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832155
tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831658
tert-butyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832751
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
tert-butyl N-[2,3-dihydroxy-3-(3-hydroxyphenyl)propyl]carbamate
CID 170831552
tert-butyl N-[3-(1,3-dioxoisoindol-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170832899

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-nitrophenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-nitrophenyl]propyl]carbamate (CID 170832829) is tert-butyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-nitrophenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-nitrophenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-nitrophenyl]propyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1ccc(CO)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-nitrophenyl]propyl]carbamate?
The InChIKey is MFRPZJRNXVJGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O7/c1-15(2,3)24-14(21)16-7-12(19)13(20)9-4-5-10(8-18)11(6-9)17(22)23/h4-6,12-13,18-20H,7-8H2,1-3H3,(H,16,21).
What are the key properties of tert-butyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-nitrophenyl]propyl]carbamate?
tert-butyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-nitrophenyl]propyl]carbamate has a molecular weight of 342.35 g/mol, XLogP of 1.01, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-nitrophenyl]propyl]carbamate is sourced from PubChem (CID 170832829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).