ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)acetate

C19H26N2O6 — CID 139725441

IUPACethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)acetate
SMILESCCOC(=O)C(NC(=O)OC(C)(C)C)C1c2ccccc2CCC1[N+](=O)[O-]
InChIInChI=1S/C19H26N2O6/c1-5-26-17(22)16(20-18(23)27-19(2,3)4)15-13-9-7-6-8-12(13)10-11-14(15)21(24)25/h6-9,14-16H,5,10-11H2,1-4H3,(H,20,23)
InChIKeyFLKDKAQZALXZHU-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.82
Rot. Bonds5

About ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)acetate

ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)acetate (PubChem CID 139725441) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)acetate
PubChem CID139725441
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)acetate
SMILESCCOC(=O)C(NC(=O)OC(C)(C)C)C1c2ccccc2CCC1[N+](=O)[O-]
InChIInChI=1S/C19H26N2O6/c1-5-26-17(22)16(20-18(23)27-19(2,3)4)15-13-9-7-6-8-12(13)10-11-14(15)21(24)25/h6-9,14-16H,5,10-11H2,1-4H3,(H,20,23)
InChIKeyFLKDKAQZALXZHU-UHFFFAOYSA-N
XLogP2.82
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.82
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

2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetic acid
CID 19385930
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate
CID 11704252
tert-butyl N-[1-cyclopropyl-2-(2,3-dihydro-1H-inden-1-ylamino)ethyl]carbamate
CID 103905914
1-tert-butylperoxy-2-nitro-1,2,3,4-tetrahydronaphthalene
CID 154711383
tert-butyl N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 129371230
tert-butyl N-[1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)butan-2-yl]carbamate
CID 107250366
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate
CID 135312159
tert-butyl N-[1-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propyl]carbamate
CID 104856537
ethyl (3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate
CID 71546793
ethyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate
CID 71546488
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-3-yl)acetate
CID 71479909
diethyl 2-[(R)-(2-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
CID 134849780

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)acetate?
The IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)acetate (CID 139725441) is ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)acetate.
What is the SMILES notation for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)acetate?
The canonical SMILES for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)acetate is CCOC(=O)C(NC(=O)OC(C)(C)C)C1c2ccccc2CCC1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)acetate?
The InChIKey is FLKDKAQZALXZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-5-26-17(22)16(20-18(23)27-19(2,3)4)15-13-9-7-6-8-12(13)10-11-14(15)21(24)25/h6-9,14-16H,5,10-11H2,1-4H3,(H,20,23).
What are the key properties of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)acetate?
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)acetate has a molecular weight of 378.43 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)acetate is sourced from PubChem (CID 139725441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).