tert-butyl 2-[(1R,2S,6R)-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetate

C16H25NO4 — CID 167169052

IUPACtert-butyl 2-[(1R,2S,6R)-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetate
SMILESCC(C)(C)OC(=O)C[C@]1(C[N+](=O)[O-])C2CC[C@@H]3CC2[C@H]1C3
InChIInChI=1S/C16H25NO4/c1-15(2,3)21-14(18)8-16(9-17(19)20)12-5-4-10-6-11(12)13(16)7-10/h10-13H,4-9H2,1-3H3/t10-,11?,12?,13-,16+/m1/s1
InChIKeyMFDLHSJFRYFDJO-VEQOONCESA-N
MW295.38 g/mol
LogP3.05
Rot. Bonds4

About tert-butyl 2-[(1R,2S,6R)-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetate

tert-butyl 2-[(1R,2S,6R)-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetate (PubChem CID 167169052) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is tert-butyl 2-[(1R,2S,6R)-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,2S,6R)-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetate
PubChem CID167169052
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nametert-butyl 2-[(1R,2S,6R)-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetate
SMILESCC(C)(C)OC(=O)C[C@]1(C[N+](=O)[O-])C2CC[C@@H]3CC2[C@H]1C3
InChIInChI=1S/C16H25NO4/c1-15(2,3)21-14(18)8-16(9-17(19)20)12-5-4-10-6-11(12)13(16)7-10/h10-13H,4-9H2,1-3H3/t10-,11?,12?,13-,16+/m1/s1
InChIKeyMFDLHSJFRYFDJO-VEQOONCESA-N
XLogP3.05
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(1R,2S,6R)-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetate with MolForge

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Related Compounds

tert-butyl 2-[(1S,5R,6R)-4-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 140554288
2-[(1S,3R)-3-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentyl]acetic acid
CID 58626989
tert-butyl 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)acetate
CID 45357691
4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(nitromethyl)oxetan-3-yl]amino]butanedioate
CID 135031824
2-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-bicyclo[3.2.0]heptanyl]acetic acid
CID 18185814
methyl 2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetate
CID 69305217
tert-butyl 2-(3-ethylazetidin-3-yl)acetate
CID 118030861
tert-butyl 2-[1-[(propan-2-ylamino)methyl]cyclobutyl]acetate
CID 59833239
tert-butyl 2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 90976639
tert-butyl 2-[(1S,5R)-5-[(1S)-1-acetyloxy-2-nitroethyl]-3,3-dimethylcyclohexyl]acetate
CID 11035699
chloromethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylate
CID 158776488
tert-butyl 2-(1-hydroxycyclobutyl)oxyacetate
CID 137480139

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,2S,6R)-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetate?
The IUPAC name of tert-butyl 2-[(1R,2S,6R)-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetate (CID 167169052) is tert-butyl 2-[(1R,2S,6R)-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,2S,6R)-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,2S,6R)-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetate is CC(C)(C)OC(=O)C[C@]1(C[N+](=O)[O-])C2CC[C@@H]3CC2[C@H]1C3.
What is the InChIKey of tert-butyl 2-[(1R,2S,6R)-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetate?
The InChIKey is MFDLHSJFRYFDJO-VEQOONCESA-N. The full InChI is InChI=1S/C16H25NO4/c1-15(2,3)21-14(18)8-16(9-17(19)20)12-5-4-10-6-11(12)13(16)7-10/h10-13H,4-9H2,1-3H3/t10-,11?,12?,13-,16+/m1/s1.
What are the key properties of tert-butyl 2-[(1R,2S,6R)-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetate?
tert-butyl 2-[(1R,2S,6R)-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetate has a molecular weight of 295.38 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,2S,6R)-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetate is sourced from PubChem (CID 167169052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).