tert-butyl 2-[(1S,5R)-5-[(1S)-1-acetyloxy-2-nitroethyl]-3,3-dimethylcyclohexyl]acetate

C18H31NO6 — CID 11035699

IUPACtert-butyl 2-[(1S,5R)-5-[(1S)-1-acetyloxy-2-nitroethyl]-3,3-dimethylcyclohexyl]acetate
SMILESCC(=O)O[C@H](C[N+](=O)[O-])[C@@H]1C[C@H](CC(=O)OC(C)(C)C)CC(C)(C)C1
InChIInChI=1S/C18H31NO6/c1-12(20)24-15(11-19(22)23)14-7-13(9-18(5,6)10-14)8-16(21)25-17(2,3)4/h13-15H,7-11H2,1-6H3/t13-,14-,15-/m1/s1
InChIKeyYZGHJBAPBPHSMT-RBSFLKMASA-N
MW357.45 g/mol
LogP3.37
Rot. Bonds6

About tert-butyl 2-[(1S,5R)-5-[(1S)-1-acetyloxy-2-nitroethyl]-3,3-dimethylcyclohexyl]acetate

tert-butyl 2-[(1S,5R)-5-[(1S)-1-acetyloxy-2-nitroethyl]-3,3-dimethylcyclohexyl]acetate (PubChem CID 11035699) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl 2-[(1S,5R)-5-[(1S)-1-acetyloxy-2-nitroethyl]-3,3-dimethylcyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,5R)-5-[(1S)-1-acetyloxy-2-nitroethyl]-3,3-dimethylcyclohexyl]acetate
PubChem CID11035699
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Nametert-butyl 2-[(1S,5R)-5-[(1S)-1-acetyloxy-2-nitroethyl]-3,3-dimethylcyclohexyl]acetate
SMILESCC(=O)O[C@H](C[N+](=O)[O-])[C@@H]1C[C@H](CC(=O)OC(C)(C)C)CC(C)(C)C1
InChIInChI=1S/C18H31NO6/c1-12(20)24-15(11-19(22)23)14-7-13(9-18(5,6)10-14)8-16(21)25-17(2,3)4/h13-15H,7-11H2,1-6H3/t13-,14-,15-/m1/s1
InChIKeyYZGHJBAPBPHSMT-RBSFLKMASA-N
XLogP3.37
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.37
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,5R)-5-[(1S)-1-acetyloxy-2-nitroethyl]-3,3-dimethylcyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[(1S,5R)-5-[(1S)-1-acetyloxy-2-nitroethyl]-3,3-dimethylcyclohexyl]acetate (CID 11035699) is tert-butyl 2-[(1S,5R)-5-[(1S)-1-acetyloxy-2-nitroethyl]-3,3-dimethylcyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,5R)-5-[(1S)-1-acetyloxy-2-nitroethyl]-3,3-dimethylcyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[(1S,5R)-5-[(1S)-1-acetyloxy-2-nitroethyl]-3,3-dimethylcyclohexyl]acetate is CC(=O)O[C@H](C[N+](=O)[O-])[C@@H]1C[C@H](CC(=O)OC(C)(C)C)CC(C)(C)C1.
What is the InChIKey of tert-butyl 2-[(1S,5R)-5-[(1S)-1-acetyloxy-2-nitroethyl]-3,3-dimethylcyclohexyl]acetate?
The InChIKey is YZGHJBAPBPHSMT-RBSFLKMASA-N. The full InChI is InChI=1S/C18H31NO6/c1-12(20)24-15(11-19(22)23)14-7-13(9-18(5,6)10-14)8-16(21)25-17(2,3)4/h13-15H,7-11H2,1-6H3/t13-,14-,15-/m1/s1.
What are the key properties of tert-butyl 2-[(1S,5R)-5-[(1S)-1-acetyloxy-2-nitroethyl]-3,3-dimethylcyclohexyl]acetate?
tert-butyl 2-[(1S,5R)-5-[(1S)-1-acetyloxy-2-nitroethyl]-3,3-dimethylcyclohexyl]acetate has a molecular weight of 357.45 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,5R)-5-[(1S)-1-acetyloxy-2-nitroethyl]-3,3-dimethylcyclohexyl]acetate is sourced from PubChem (CID 11035699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).