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

C15H19N3O6 — CID 170832751

IUPACtert-butyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O6/c1-15(2,3)24-14(21)17-8-12(19)13(20)10-5-4-9(7-16)6-11(10)18(22)23/h4-6,12-13,19-20H,8H2,1-3H3,(H,17,21)
InChIKeyVLNKJILKLNKDHM-UHFFFAOYSA-N
MW337.33 g/mol
LogP1.39
Rot. Bonds5

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

tert-butyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170832751) has the molecular formula C15H19N3O6 and a molecular weight of 337.33 g/mol. Its IUPAC name is tert-butyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID170832751
Molecular FormulaC15H19N3O6
Molecular Weight337.33 g/mol
Exact Mass337.13
IUPAC Nametert-butyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O6/c1-15(2,3)24-14(21)17-8-12(19)13(20)10-5-4-9(7-16)6-11(10)18(22)23/h4-6,12-13,19-20H,8H2,1-3H3,(H,17,21)
InChIKeyVLNKJILKLNKDHM-UHFFFAOYSA-N
XLogP1.39
TPSA145.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 51.39
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-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832172
benzyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856558
tert-butyl N-[3-(5-amino-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832499
tert-butyl N-[2-(4-cyano-2-nitroanilino)ethyl]carbamate
CID 103628265
tert-butyl N-[3-(2-chloro-5-cyano-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170832083
tert-butyl N-[4-(2-cyano-4-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885483
tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-5-nitrophenyl)propyl]carbamate
CID 170832834
4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzonitrile
CID 171881893
tert-butyl N-[3-(2-cyano-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832611
tert-butyl N-[3-(3-fluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832555
methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methyl-3-nitrobenzoate
CID 170833121
tert-butyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-nitrophenyl]propyl]carbamate
CID 170832829

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate (CID 170832751) is tert-butyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is VLNKJILKLNKDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O6/c1-15(2,3)24-14(21)17-8-12(19)13(20)10-5-4-9(7-16)6-11(10)18(22)23/h4-6,12-13,19-20H,8H2,1-3H3,(H,17,21).
What are the key properties of tert-butyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 337.33 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170832751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).