tert-butyl N-[2-[4-(2,6-dimethyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate

C21H27N3O4 — CID 171549624

IUPACtert-butyl N-[2-[4-(2,6-dimethyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate
SMILESCc1nc(C)c([N+](=O)[O-])cc1-c1ccc(C(C)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H27N3O4/c1-13(12-22-20(25)28-21(4,5)6)16-7-9-17(10-8-16)18-11-19(24(26)27)15(3)23-14(18)2/h7-11,13H,12H2,1-6H3,(H,22,25)
InChIKeyQFLJWXCVKMQKCJ-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.90
Rot. Bonds5

About tert-butyl N-[2-[4-(2,6-dimethyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate

tert-butyl N-[2-[4-(2,6-dimethyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate (PubChem CID 171549624) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(2,6-dimethyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(2,6-dimethyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate
PubChem CID171549624
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Nametert-butyl N-[2-[4-(2,6-dimethyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate
SMILESCc1nc(C)c([N+](=O)[O-])cc1-c1ccc(C(C)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H27N3O4/c1-13(12-22-20(25)28-21(4,5)6)16-7-9-17(10-8-16)18-11-19(24(26)27)15(3)23-14(18)2/h7-11,13H,12H2,1-6H3,(H,22,25)
InChIKeyQFLJWXCVKMQKCJ-UHFFFAOYSA-N
XLogP4.90
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane
CID 171549687
tert-butyl N-[(2S)-2-(4-hydroxyphenyl)propyl]carbamate
CID 129383215
tert-butyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-nitrophenyl]propyl]carbamate
CID 170832829
tert-butyl N-[1-(4-methyl-3-nitrophenyl)ethylamino]carbamate
CID 107236963
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-[4-(2-methoxyethyl)phenyl]propyl]carbamate
CID 174316953
tert-butyl N-[(1S)-1-(4-amino-3-nitrophenyl)ethyl]carbamate
CID 125470473
tert-butyl N-[4-(4-fluoro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885289
tert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate
CID 175061455
2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-nitrophenyl]acetic acid
CID 171885800
tert-butyl N-[2-(5-chloro-2-nitroanilino)propyl]carbamate
CID 103388184

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(2,6-dimethyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(2,6-dimethyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate (CID 171549624) is tert-butyl N-[2-[4-(2,6-dimethyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(2,6-dimethyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(2,6-dimethyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate is Cc1nc(C)c([N+](=O)[O-])cc1-c1ccc(C(C)CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[4-(2,6-dimethyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate?
The InChIKey is QFLJWXCVKMQKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-13(12-22-20(25)28-21(4,5)6)16-7-9-17(10-8-16)18-11-19(24(26)27)15(3)23-14(18)2/h7-11,13H,12H2,1-6H3,(H,22,25).
What are the key properties of tert-butyl N-[2-[4-(2,6-dimethyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate?
tert-butyl N-[2-[4-(2,6-dimethyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate has a molecular weight of 385.46 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(2,6-dimethyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate is sourced from PubChem (CID 171549624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).