tert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane

C27H41N3O4 — CID 171549687

IUPACtert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane
SMILESCC.CC.Cc1nc(C2CC2)c(-c2ccc(C(C)CNC(=O)OC(C)(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H29N3O4.2C2H6/c1-14(13-24-22(27)30-23(3,4)5)16-6-8-17(9-7-16)19-12-20(26(28)29)15(2)25-21(19)18-10-11-18;2*1-2/h6-9,12,14,18H,10-11,13H2,1-5H3,(H,24,27);2*1-2H3
InChIKeyFIUGMYMSUFICBB-UHFFFAOYSA-N
MW471.64 g/mol
LogP7.52
Rot. Bonds6

About tert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane

tert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane (PubChem CID 171549687) has the molecular formula C27H41N3O4 and a molecular weight of 471.64 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane
PubChem CID171549687
Molecular FormulaC27H41N3O4
Molecular Weight471.64 g/mol
Exact Mass471.31
IUPAC Nametert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane
SMILESCC.CC.Cc1nc(C2CC2)c(-c2ccc(C(C)CNC(=O)OC(C)(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H29N3O4.2C2H6/c1-14(13-24-22(27)30-23(3,4)5)16-6-8-17(9-7-16)19-12-20(26(28)29)15(2)25-21(19)18-10-11-18;2*1-2/h6-9,12,14,18H,10-11,13H2,1-5H3,(H,24,27);2*1-2H3
InChIKeyFIUGMYMSUFICBB-UHFFFAOYSA-N
XLogP7.52
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.64
LogP ≤ 57.52
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-(2,6-dimethyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate
CID 171549624
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-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate
CID 175061455
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-[5-chloro-4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylcarbamoyloxy]-2-nitrophenyl]sulfonylcarbamate
CID 175521496
N-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]cyclopropanecarboxamide
CID 115696993

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane (CID 171549687) is tert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane is CC.CC.Cc1nc(C2CC2)c(-c2ccc(C(C)CNC(=O)OC(C)(C)C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane?
The InChIKey is FIUGMYMSUFICBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4.2C2H6/c1-14(13-24-22(27)30-23(3,4)5)16-6-8-17(9-7-16)19-12-20(26(28)29)15(2)25-21(19)18-10-11-18;2*1-2/h6-9,12,14,18H,10-11,13H2,1-5H3,(H,24,27);2*1-2H3.
What are the key properties of tert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane?
tert-butyl N-[2-[4-(2-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane has a molecular weight of 471.64 g/mol, XLogP of 7.52, 6 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-cyclopropyl-6-methyl-5-nitro-3-pyridinyl)phenyl]propyl]carbamate;ethane is sourced from PubChem (CID 171549687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).