(4S)-2,2-dimethyl-4-[(1R,2R)-2-methyl-2-nitrocyclopropyl]-1,3-dioxolane

C9H15NO4 — CID 10559989

IUPAC(4S)-2,2-dimethyl-4-[(1R,2R)-2-methyl-2-nitrocyclopropyl]-1,3-dioxolane
SMILESCC1(C)OC[C@H]([C@@H]2C[C@@]2(C)[N+](=O)[O-])O1
InChIInChI=1S/C9H15NO4/c1-8(2)13-5-7(14-8)6-4-9(6,3)10(11)12/h6-7H,4-5H2,1-3H3/t6-,7+,9+/m0/s1
InChIKeyDCUSJRXEXPFYGZ-LKEWCRSYSA-N
MW201.22 g/mol
LogP1.19
Rot. Bonds2

About (4S)-2,2-dimethyl-4-[(1R,2R)-2-methyl-2-nitrocyclopropyl]-1,3-dioxolane

(4S)-2,2-dimethyl-4-[(1R,2R)-2-methyl-2-nitrocyclopropyl]-1,3-dioxolane (PubChem CID 10559989) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is (4S)-2,2-dimethyl-4-[(1R,2R)-2-methyl-2-nitrocyclopropyl]-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-2,2-dimethyl-4-[(1R,2R)-2-methyl-2-nitrocyclopropyl]-1,3-dioxolane
PubChem CID10559989
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name(4S)-2,2-dimethyl-4-[(1R,2R)-2-methyl-2-nitrocyclopropyl]-1,3-dioxolane
SMILESCC1(C)OC[C@H]([C@@H]2C[C@@]2(C)[N+](=O)[O-])O1
InChIInChI=1S/C9H15NO4/c1-8(2)13-5-7(14-8)6-4-9(6,3)10(11)12/h6-7H,4-5H2,1-3H3/t6-,7+,9+/m0/s1
InChIKeyDCUSJRXEXPFYGZ-LKEWCRSYSA-N
XLogP1.19
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.19
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'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-2,2-dimethyl-4-[(1R,2R)-2-methyl-2-nitrocyclopropyl]-1,3-dioxolane?
The IUPAC name of (4S)-2,2-dimethyl-4-[(1R,2R)-2-methyl-2-nitrocyclopropyl]-1,3-dioxolane (CID 10559989) is (4S)-2,2-dimethyl-4-[(1R,2R)-2-methyl-2-nitrocyclopropyl]-1,3-dioxolane.
What is the SMILES notation for (4S)-2,2-dimethyl-4-[(1R,2R)-2-methyl-2-nitrocyclopropyl]-1,3-dioxolane?
The canonical SMILES for (4S)-2,2-dimethyl-4-[(1R,2R)-2-methyl-2-nitrocyclopropyl]-1,3-dioxolane is CC1(C)OC[C@H]([C@@H]2C[C@@]2(C)[N+](=O)[O-])O1.
What is the InChIKey of (4S)-2,2-dimethyl-4-[(1R,2R)-2-methyl-2-nitrocyclopropyl]-1,3-dioxolane?
The InChIKey is DCUSJRXEXPFYGZ-LKEWCRSYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-8(2)13-5-7(14-8)6-4-9(6,3)10(11)12/h6-7H,4-5H2,1-3H3/t6-,7+,9+/m0/s1.
What are the key properties of (4S)-2,2-dimethyl-4-[(1R,2R)-2-methyl-2-nitrocyclopropyl]-1,3-dioxolane?
(4S)-2,2-dimethyl-4-[(1R,2R)-2-methyl-2-nitrocyclopropyl]-1,3-dioxolane has a molecular weight of 201.22 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2-dimethyl-4-[(1R,2R)-2-methyl-2-nitrocyclopropyl]-1,3-dioxolane is sourced from PubChem (CID 10559989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).