tert-butyl N-[4-(2-cyano-4-nitrophenyl)-3,4-dihydroxybutyl]carbamate

C16H21N3O6 — CID 171885483

IUPACtert-butyl N-[4-(2-cyano-4-nitrophenyl)-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C16H21N3O6/c1-16(2,3)25-15(22)18-7-6-13(20)14(21)12-5-4-11(19(23)24)8-10(12)9-17/h4-5,8,13-14,20-21H,6-7H2,1-3H3,(H,18,22)
InChIKeyXMYHMLYOFFWSIT-UHFFFAOYSA-N
MW351.36 g/mol
LogP1.78
Rot. Bonds6

About tert-butyl N-[4-(2-cyano-4-nitrophenyl)-3,4-dihydroxybutyl]carbamate

tert-butyl N-[4-(2-cyano-4-nitrophenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171885483) has the molecular formula C16H21N3O6 and a molecular weight of 351.36 g/mol. Its IUPAC name is tert-butyl N-[4-(2-cyano-4-nitrophenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-cyano-4-nitrophenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171885483
Molecular FormulaC16H21N3O6
Molecular Weight351.36 g/mol
Exact Mass351.14
IUPAC Nametert-butyl N-[4-(2-cyano-4-nitrophenyl)-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C16H21N3O6/c1-16(2,3)25-15(22)18-7-6-13(20)14(21)12-5-4-11(19(23)24)8-10(12)9-17/h4-5,8,13-14,20-21H,6-7H2,1-3H3,(H,18,22)
InChIKeyXMYHMLYOFFWSIT-UHFFFAOYSA-N
XLogP1.78
TPSA145.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.78
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-cyano-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884905
tert-butyl N-[4-(4-amino-2-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884824
tert-butyl N-[4-(2-ethoxy-5-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885777
tert-butyl N-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885263
tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
CID 103628271
tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885751
tert-butyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832751
tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-5-nitrophenyl)propyl]carbamate
CID 170832834
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate
CID 171884463
4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methoxybenzoic acid
CID 171885445
tert-butyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate
CID 171884353
methyl 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171884011

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-cyano-4-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-cyano-4-nitrophenyl)-3,4-dihydroxybutyl]carbamate (CID 171885483) is tert-butyl N-[4-(2-cyano-4-nitrophenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-cyano-4-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-cyano-4-nitrophenyl)-3,4-dihydroxybutyl]carbamate is CC(C)(C)OC(=O)NCCC(O)C(O)c1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of tert-butyl N-[4-(2-cyano-4-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is XMYHMLYOFFWSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6/c1-16(2,3)25-15(22)18-7-6-13(20)14(21)12-5-4-11(19(23)24)8-10(12)9-17/h4-5,8,13-14,20-21H,6-7H2,1-3H3,(H,18,22).
What are the key properties of tert-butyl N-[4-(2-cyano-4-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
tert-butyl N-[4-(2-cyano-4-nitrophenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 351.36 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-cyano-4-nitrophenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171885483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).