(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;ethane;formamide;methyl formate

C17H34N2O5 — CID 167522973

IUPAC(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;ethane;formamide;methyl formate
SMILESCC.COC=O.CO[C@H](C)CC(=O)N1CC2C(C1)C2(C)C.NC=O
InChIInChI=1S/C12H21NO2.C2H4O2.C2H6.CH3NO/c1-8(15-4)5-11(14)13-6-9-10(7-13)12(9,2)3;1-4-2-3;1-2;2-1-3/h8-10H,5-7H2,1-4H3;2H,1H3;1-2H3;1H,(H2,2,3)/t8-,9?,10?;;;/m1.../s1
InChIKeyQMVXQQCNTNTNGJ-MDXMTXKASA-N
MW346.47 g/mol
LogP1.44
Rot. Bonds4

About (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;ethane;formamide;methyl formate

(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;ethane;formamide;methyl formate (PubChem CID 167522973) has the molecular formula C17H34N2O5 and a molecular weight of 346.47 g/mol. Its IUPAC name is (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;ethane;formamide;methyl formate.

Molecular Properties

Compound Name(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;ethane;formamide;methyl formate
PubChem CID167522973
Molecular FormulaC17H34N2O5
Molecular Weight346.47 g/mol
Exact Mass346.25
IUPAC Name(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;ethane;formamide;methyl formate
SMILESCC.COC=O.CO[C@H](C)CC(=O)N1CC2C(C1)C2(C)C.NC=O
InChIInChI=1S/C12H21NO2.C2H4O2.C2H6.CH3NO/c1-8(15-4)5-11(14)13-6-9-10(7-13)12(9,2)3;1-4-2-3;1-2;2-1-3/h8-10H,5-7H2,1-4H3;2H,1H3;1-2H3;1H,(H2,2,3)/t8-,9?,10?;;;/m1.../s1
InChIKeyQMVXQQCNTNTNGJ-MDXMTXKASA-N
XLogP1.44
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;ethane;formamide;methyl formate?
The IUPAC name of (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;ethane;formamide;methyl formate (CID 167522973) is (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;ethane;formamide;methyl formate.
What is the SMILES notation for (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;ethane;formamide;methyl formate?
The canonical SMILES for (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;ethane;formamide;methyl formate is CC.COC=O.CO[C@H](C)CC(=O)N1CC2C(C1)C2(C)C.NC=O.
What is the InChIKey of (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;ethane;formamide;methyl formate?
The InChIKey is QMVXQQCNTNTNGJ-MDXMTXKASA-N. The full InChI is InChI=1S/C12H21NO2.C2H4O2.C2H6.CH3NO/c1-8(15-4)5-11(14)13-6-9-10(7-13)12(9,2)3;1-4-2-3;1-2;2-1-3/h8-10H,5-7H2,1-4H3;2H,1H3;1-2H3;1H,(H2,2,3)/t8-,9?,10?;;;/m1.../s1.
What are the key properties of (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;ethane;formamide;methyl formate?
(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;ethane;formamide;methyl formate has a molecular weight of 346.47 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;ethane;formamide;methyl formate is sourced from PubChem (CID 167522973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).