1-[4-(2,2-dimethylpropoxy)-5-methoxy-2-nitrophenyl]ethyl N-tert-butylcarbamate

C19H30N2O6 — CID 167353357

IUPAC1-[4-(2,2-dimethylpropoxy)-5-methoxy-2-nitrophenyl]ethyl N-tert-butylcarbamate
SMILESCOc1cc(C(C)OC(=O)NC(C)(C)C)c([N+](=O)[O-])cc1OCC(C)(C)C
InChIInChI=1S/C19H30N2O6/c1-12(27-17(22)20-19(5,6)7)13-9-15(25-8)16(10-14(13)21(23)24)26-11-18(2,3)4/h9-10,12H,11H2,1-8H3,(H,20,22)
InChIKeyWTIHFGKOPDVTCS-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.61
Rot. Bonds6

About 1-[4-(2,2-dimethylpropoxy)-5-methoxy-2-nitrophenyl]ethyl N-tert-butylcarbamate

1-[4-(2,2-dimethylpropoxy)-5-methoxy-2-nitrophenyl]ethyl N-tert-butylcarbamate (PubChem CID 167353357) has the molecular formula C19H30N2O6 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-[4-(2,2-dimethylpropoxy)-5-methoxy-2-nitrophenyl]ethyl N-tert-butylcarbamate.

Molecular Properties

Compound Name1-[4-(2,2-dimethylpropoxy)-5-methoxy-2-nitrophenyl]ethyl N-tert-butylcarbamate
PubChem CID167353357
Molecular FormulaC19H30N2O6
Molecular Weight382.46 g/mol
Exact Mass382.21
IUPAC Name1-[4-(2,2-dimethylpropoxy)-5-methoxy-2-nitrophenyl]ethyl N-tert-butylcarbamate
SMILESCOc1cc(C(C)OC(=O)NC(C)(C)C)c([N+](=O)[O-])cc1OCC(C)(C)C
InChIInChI=1S/C19H30N2O6/c1-12(27-17(22)20-19(5,6)7)13-9-15(25-8)16(10-14(13)21(23)24)26-11-18(2,3)4/h9-10,12H,11H2,1-8H3,(H,20,22)
InChIKeyWTIHFGKOPDVTCS-UHFFFAOYSA-N
XLogP4.61
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethyl N-methylcarbamate
CID 168725746
1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate
CID 166938665
1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14523309
2-[2-methoxy-4-[1-(methylamino)ethyl]-5-nitrophenoxy]-N-methylacetamide
CID 122547579
1-[5-methoxy-2-nitro-4-(2H-triazol-4-ylmethoxy)phenyl]ethyl acetate
CID 139213602
1-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate
CID 102027643
1-(4,5-dimethoxy-2-nitrophenyl)-N-methylethanamine
CID 143593271
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
1-[5-methoxy-2-nitro-4-[(E)-2-nonan-5-yloxybut-1-enoxy]phenyl]ethyl N-propan-2-ylcarbamate
CID 166734457
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol
CID 83008421
4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide
CID 143819492

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dimethylpropoxy)-5-methoxy-2-nitrophenyl]ethyl N-tert-butylcarbamate?
The IUPAC name of 1-[4-(2,2-dimethylpropoxy)-5-methoxy-2-nitrophenyl]ethyl N-tert-butylcarbamate (CID 167353357) is 1-[4-(2,2-dimethylpropoxy)-5-methoxy-2-nitrophenyl]ethyl N-tert-butylcarbamate.
What is the SMILES notation for 1-[4-(2,2-dimethylpropoxy)-5-methoxy-2-nitrophenyl]ethyl N-tert-butylcarbamate?
The canonical SMILES for 1-[4-(2,2-dimethylpropoxy)-5-methoxy-2-nitrophenyl]ethyl N-tert-butylcarbamate is COc1cc(C(C)OC(=O)NC(C)(C)C)c([N+](=O)[O-])cc1OCC(C)(C)C.
What is the InChIKey of 1-[4-(2,2-dimethylpropoxy)-5-methoxy-2-nitrophenyl]ethyl N-tert-butylcarbamate?
The InChIKey is WTIHFGKOPDVTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O6/c1-12(27-17(22)20-19(5,6)7)13-9-15(25-8)16(10-14(13)21(23)24)26-11-18(2,3)4/h9-10,12H,11H2,1-8H3,(H,20,22).
What are the key properties of 1-[4-(2,2-dimethylpropoxy)-5-methoxy-2-nitrophenyl]ethyl N-tert-butylcarbamate?
1-[4-(2,2-dimethylpropoxy)-5-methoxy-2-nitrophenyl]ethyl N-tert-butylcarbamate has a molecular weight of 382.46 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dimethylpropoxy)-5-methoxy-2-nitrophenyl]ethyl N-tert-butylcarbamate is sourced from PubChem (CID 167353357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).