(4R)-1-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-4-(methylamino)hexane-1,5-dione

C17H32N2O4 — CID 170966550

IUPAC(4R)-1-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-4-(methylamino)hexane-1,5-dione
SMILESCN[C@H](CCC(=O)N1CC1(C)COCC(C)(C)COC)C(C)=O
InChIInChI=1S/C17H32N2O4/c1-13(20)14(18-5)7-8-15(21)19-9-17(19,4)12-23-11-16(2,3)10-22-6/h14,18H,7-12H2,1-6H3/t14-,17?,19?/m1/s1
InChIKeyQDYJRLBYBHLKIA-ZCGYKAAXSA-N
MW328.45 g/mol
LogP1.23
Rot. Bonds11

About (4R)-1-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-4-(methylamino)hexane-1,5-dione

(4R)-1-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-4-(methylamino)hexane-1,5-dione (PubChem CID 170966550) has the molecular formula C17H32N2O4 and a molecular weight of 328.45 g/mol. Its IUPAC name is (4R)-1-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-4-(methylamino)hexane-1,5-dione.

Molecular Properties

Compound Name(4R)-1-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-4-(methylamino)hexane-1,5-dione
PubChem CID170966550
Molecular FormulaC17H32N2O4
Molecular Weight328.45 g/mol
Exact Mass328.24
IUPAC Name(4R)-1-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-4-(methylamino)hexane-1,5-dione
SMILESCN[C@H](CCC(=O)N1CC1(C)COCC(C)(C)COC)C(C)=O
InChIInChI=1S/C17H32N2O4/c1-13(20)14(18-5)7-8-15(21)19-9-17(19,4)12-23-11-16(2,3)10-22-6/h14,18H,7-12H2,1-6H3/t14-,17?,19?/m1/s1
InChIKeyQDYJRLBYBHLKIA-ZCGYKAAXSA-N
XLogP1.23
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-[[3-[3-[[(2S)-2-(hexanoylamino)-5-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-5-oxopentanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 174196285
(3R)-5-methoxy-3-(methylamino)pentan-2-one
CID 130319211
3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethyl-N-[7-(methylamino)-2-oxoheptan-3-yl]propanamide
CID 170966776
(5S)-1,1,1-trifluoro-5-(methylamino)heptane-2,6-dione
CID 135189834
6-hydroxy-3-(methylamino)hept-6-en-2-one
CID 58339043
(3S,6E)-6-methoxyimino-3-(methylamino)octan-2-one
CID 172944980
(5S)-1-diazo-5-(methylamino)heptane-2,6-dione
CID 90984124
(3S)-5-hydroxy-3-(methylamino)pentan-2-one
CID 59960243
2-methoxy-N-[5-(methylamino)-6-oxoheptyl]acetamide
CID 159874628
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-(methylamino)-5-oxohexanamide
CID 178161930
(3S)-3-(methylamino)-5-sulfanylpentan-2-one
CID 88948174
methyl-[3-(methylamino)-4-oxopentyl]-oxophosphanium
CID 159074240

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-4-(methylamino)hexane-1,5-dione?
The IUPAC name of (4R)-1-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-4-(methylamino)hexane-1,5-dione (CID 170966550) is (4R)-1-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-4-(methylamino)hexane-1,5-dione.
What is the SMILES notation for (4R)-1-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-4-(methylamino)hexane-1,5-dione?
The canonical SMILES for (4R)-1-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-4-(methylamino)hexane-1,5-dione is CN[C@H](CCC(=O)N1CC1(C)COCC(C)(C)COC)C(C)=O.
What is the InChIKey of (4R)-1-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-4-(methylamino)hexane-1,5-dione?
The InChIKey is QDYJRLBYBHLKIA-ZCGYKAAXSA-N. The full InChI is InChI=1S/C17H32N2O4/c1-13(20)14(18-5)7-8-15(21)19-9-17(19,4)12-23-11-16(2,3)10-22-6/h14,18H,7-12H2,1-6H3/t14-,17?,19?/m1/s1.
What are the key properties of (4R)-1-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-4-(methylamino)hexane-1,5-dione?
(4R)-1-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-4-(methylamino)hexane-1,5-dione has a molecular weight of 328.45 g/mol, XLogP of 1.23, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-4-(methylamino)hexane-1,5-dione is sourced from PubChem (CID 170966550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).