tert-butyl 2-[(1R,2S,3S)-3-(1,3-benzodioxol-5-yl)-2-nitrocyclohexyl]acetate

C19H25NO6 — CID 11199282

IUPACtert-butyl 2-[(1R,2S,3S)-3-(1,3-benzodioxol-5-yl)-2-nitrocyclohexyl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1CCC[C@@H](c2ccc3c(c2)OCO3)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C19H25NO6/c1-19(2,3)26-17(21)10-13-5-4-6-14(18(13)20(22)23)12-7-8-15-16(9-12)25-11-24-15/h7-9,13-14,18H,4-6,10-11H2,1-3H3/t13-,14+,18+/m1/s1
InChIKeyFFMAHUJYMQJIFD-GLJUWKHASA-N
MW363.41 g/mol
LogP3.68
Rot. Bonds4

About tert-butyl 2-[(1R,2S,3S)-3-(1,3-benzodioxol-5-yl)-2-nitrocyclohexyl]acetate

tert-butyl 2-[(1R,2S,3S)-3-(1,3-benzodioxol-5-yl)-2-nitrocyclohexyl]acetate (PubChem CID 11199282) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is tert-butyl 2-[(1R,2S,3S)-3-(1,3-benzodioxol-5-yl)-2-nitrocyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,2S,3S)-3-(1,3-benzodioxol-5-yl)-2-nitrocyclohexyl]acetate
PubChem CID11199282
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Nametert-butyl 2-[(1R,2S,3S)-3-(1,3-benzodioxol-5-yl)-2-nitrocyclohexyl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1CCC[C@@H](c2ccc3c(c2)OCO3)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C19H25NO6/c1-19(2,3)26-17(21)10-13-5-4-6-14(18(13)20(22)23)12-7-8-15-16(9-12)25-11-24-15/h7-9,13-14,18H,4-6,10-11H2,1-3H3/t13-,14+,18+/m1/s1
InChIKeyFFMAHUJYMQJIFD-GLJUWKHASA-N
XLogP3.68
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.68
H-Bond Donors ≤ 50
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

tert-butyl 2-[(1R,2R,3R)-3-hydroxy-2-nitrocyclohexyl]acetate
CID 11345962
tert-butyl N-[(3S,4S)-4-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]carbamate
CID 129408277
5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole
CID 50930797
(3R,4S,5R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitrocyclohexan-1-one
CID 53252697
cis-(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-(2-nitroethyl)cyclohexan-1-one
CID 11415080
tert-butyl 2-(1,3-benzodioxole-5-carbonyl)-3-cyclopropyl-3-oxopropanoate
CID 54447463
9-(1,3-benzodioxol-5-yl)-8-nitro-7-(oxan-2-yloxy)-1,4-dioxaspiro[4.5]decane
CID 559268
tert-butyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-1-benzylaziridine-2-carboxylate
CID 11187318
ethyl 3-(1,3-benzodioxol-5-yl)-1-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 56694859
[2-(1,3-benzodioxol-5-yl)cyclopropyl]methanamine
CID 62709080
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylcyclopentan-1-amine
CID 62801783
[4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-3-yl]methanamine
CID 82623063

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,2S,3S)-3-(1,3-benzodioxol-5-yl)-2-nitrocyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[(1R,2S,3S)-3-(1,3-benzodioxol-5-yl)-2-nitrocyclohexyl]acetate (CID 11199282) is tert-butyl 2-[(1R,2S,3S)-3-(1,3-benzodioxol-5-yl)-2-nitrocyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,2S,3S)-3-(1,3-benzodioxol-5-yl)-2-nitrocyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,2S,3S)-3-(1,3-benzodioxol-5-yl)-2-nitrocyclohexyl]acetate is CC(C)(C)OC(=O)C[C@H]1CCC[C@@H](c2ccc3c(c2)OCO3)[C@H]1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-[(1R,2S,3S)-3-(1,3-benzodioxol-5-yl)-2-nitrocyclohexyl]acetate?
The InChIKey is FFMAHUJYMQJIFD-GLJUWKHASA-N. The full InChI is InChI=1S/C19H25NO6/c1-19(2,3)26-17(21)10-13-5-4-6-14(18(13)20(22)23)12-7-8-15-16(9-12)25-11-24-15/h7-9,13-14,18H,4-6,10-11H2,1-3H3/t13-,14+,18+/m1/s1.
What are the key properties of tert-butyl 2-[(1R,2S,3S)-3-(1,3-benzodioxol-5-yl)-2-nitrocyclohexyl]acetate?
tert-butyl 2-[(1R,2S,3S)-3-(1,3-benzodioxol-5-yl)-2-nitrocyclohexyl]acetate has a molecular weight of 363.41 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,2S,3S)-3-(1,3-benzodioxol-5-yl)-2-nitrocyclohexyl]acetate is sourced from PubChem (CID 11199282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).